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475-31-0

甘氨胆酸(475-31-0)质谱(MS)

产品名称:甘氨胆酸

CAS:475-31-0

分子式:C26H43NO6

分子量: 465.63

InChI:InChI=1/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/s3

InChIKey: RFDAIACWWDREDC-NSPZZGDONA-N

Smiles:O[C@@H]1C[C@]2([H])C[C@H](O)CC[C@]2(C)[C@@]2([H])C[C@H](O)[C@@]3([C@@]([H])([C@H](C)CCC(=O)NCC(=O)O)CC[C@@]3([H])[C@]12[H])C |&1:1,3,6,10,12,15,17,18,20,33,35,r|

  • 图谱
    Mass

    MS-NW-9122          
    N-(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)glycine
    C26H43NO6           (Mass of molecular ion:    465)
    

       Source Temperature: 230 °C
       Sample Temperature: 220 °C
       Direct, 75 eV
    

          17.0       1.3
          18.0       6.9
          27.0       1.2
          28.0       3.5
          29.0       3.1
          30.0       7.6
          32.0       1.5
          39.0       1.3
          41.0       6.3
          42.0       1.9
          43.0       6.4
          44.0       5.5
          53.0       1.7
          55.0      11.8
          56.0       1.7
          57.0       2.5
          58.0       1.8
          59.0       1.3
          67.0       6.7
          68.0       1.3
          69.0       4.4
          71.0       3.3
          73.0       4.5
          74.0       1.3
          76.0       5.3
          77.0       3.1
          79.0       8.0
          80.0       1.4
          81.0      12.5
          82.0       1.7
          83.0       5.0
          84.0       1.5
          85.0       2.0
          86.0       2.7
          89.0       1.1
          91.0       9.1
          92.0       2.0
          93.0      11.5
          94.0       5.1
          95.0      10.5
          96.0       1.7
          97.0       2.4
          99.0       1.6
         100.0       1.2
         101.0       1.5
         105.0      14.1
         106.0       4.3
         107.0      11.8
         108.0       3.4
         109.0       7.4
         110.0       1.8
         111.0       2.4
         112.0       2.4
         113.0       1.0
         114.0       5.8
         115.0       2.3
         117.0      10.0
         118.0       4.6
         119.0       9.7
         120.0       3.6
         121.0       8.1
         122.0       2.2
         123.0       3.2
         124.0       1.1
         125.0       2.0
         127.0       1.2
         128.0       1.9
         129.0       3.8
         130.0       5.0
         131.0       9.2
         132.0       3.6
         133.0       8.0
         134.0       2.7
         135.0       6.3
         136.0       1.3
         137.0       1.7
         140.0       1.2
         141.0       2.3
         142.0       2.3
         143.0      10.7
         144.0       5.1
         145.0      15.8
         146.0       4.2
         147.0      10.6
         148.0       2.2
         149.0       3.0
         151.0       1.1
         153.0       1.4
         154.0       1.0
         155.0       4.0
         156.0       2.8
         157.0      11.8
         158.0       7.4
         159.0      16.1
         160.0       3.6
         161.0       5.8
         162.0       1.6
         163.0       2.8
         165.0       1.6
         167.0       1.4
         168.0       1.1
         169.0       5.9
         170.0       2.9
         171.0       8.7
         172.0      10.3
         173.0       7.2
         174.0       2.1
         175.0       3.0
         176.0       1.0
         177.0       1.6
         179.0       1.0
         181.0       2.3
         182.0       1.3
         183.0       5.4
         184.0       3.1
         185.0       6.8
         186.0       3.0
         187.0       4.0
         188.0       1.2
         189.0       1.9
         191.0       1.0
         193.0       1.6
         194.0       1.6
         195.0       3.2
         196.0       1.7
         197.0       7.4
         198.0       3.8
         199.0      18.0
         200.0       4.4
         201.0       3.5
         202.0       1.0
         203.0       1.2
         207.0       1.5
         209.0       2.6
         210.0       1.2
         211.0      10.8
         212.0       3.9
         213.0       4.5
         214.0       1.9
         215.0       2.9
         216.0       1.7
         217.0       2.8
         221.0       1.0
         223.0       1.6
         224.0       1.0
         225.0       3.7
         226.0      20.6
         227.0       9.1
         228.0       2.4
         229.0       4.6
         230.0       1.3
         231.0       1.5
         233.0       1.4
         235.0       1.5
         237.0       2.4
         238.0       2.6
         239.0       2.6
         240.0       1.7
         241.0       1.4
         243.0       1.4
         244.0       5.0
         245.0       3.4
         246.0       2.5
         247.0       4.8
         248.0       2.8
         249.0       1.8
         251.0       5.0
         252.0       3.0
         253.0     100.0
         254.0      22.1
         255.0       4.5
         256.0       1.0
         257.0       1.0
         258.0       1.0
         259.0       1.2
         260.0       2.0
         261.0       1.3
         263.0       1.1
         265.0       1.2
         267.0       1.1
         269.0       3.2
         270.0       1.4
         271.0      41.3
         272.0       9.4
         273.0       1.5
         279.0       1.9
         280.0       1.3
         281.0       4.3
         282.0       2.0
         283.0       1.1
         285.0       1.0
         289.0       1.6
         293.0       1.3
         294.0       2.2
         295.0       2.4
         297.0       1.2
         298.0       1.1
         299.0       3.3
         300.0       9.5
         301.0       2.5
         303.0       1.1
         311.0       1.0
         312.0       2.2
         313.0       2.9
         321.0       2.6
         335.0       1.0
         336.0       1.2
         337.0       1.0
         339.0       8.2
         340.0       2.2
         343.0       2.5
         352.0       1.3
         353.0       2.2
         354.0      13.4
         355.0       6.3
         356.0       2.1
         357.0       7.2
         358.0       1.9
         372.0       9.5
         373.0       2.7
         396.0       1.9
         411.0       3.6
         412.0       1.4
         429.0       1.7
    

in DMSO-d6

  • 图谱

KBr disc

  • 图谱

nujol mull

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