Gentiopicroside(20831-76-9) IR1

CAS 20831-76-9

Molecular FormulaC16H20O9

Molecular Weight356.33

InChIInChI=1/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2/t7-,10-,11-,12+,13-,15+,16+/s3

InChIKey DUAGQYUORDTXOR-WDCOMKKZNA-N

SmilesC([C@H]1[C@@H](OC=C2C(OCC=C12)=O)O[C@@]1([H])[C@@H]([C@@H](O)[C@H](O)[C@@H](CO)O1)O)=C |&1:1,2,13,15,16,18,20,r|

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IR1

IR2

Mass

MS-IW-8034          
(5R-(5alpha,6beta))-6-(beta-D-glucopyranosyloxy)-5-vinyl-5,6-dihydropyrano(3,4-c)pyran-1(3H)-one
C16H20O9            (Mass of molecular ion:    356)

   Source Temperature: 180 °C
   Sample Temperature: 190 °C
   Direct, 75 eV

      15.0       3.2
      17.0       5.3
      18.0      26.5
      19.0       5.8
      26.0       1.6
      27.0       8.2
      28.0      16.2
      29.0      12.6
      30.0       2.5
      31.0      12.5
      32.0       1.3
      38.0       1.3
      39.0      12.0
      40.0       2.1
      41.0      12.8
      42.0       5.1
      43.0      27.8
      44.0      14.2
      45.0      17.4
      47.0       2.4
      50.0       2.4
      51.0       6.5
      52.0       3.0
      53.0       8.6
      54.0       1.8
      55.0      12.8
      56.0       6.1
      57.0      27.8
      58.0       2.0
      59.0       3.2
      60.0      25.0
      61.0      23.6
      62.0       1.8
      63.0       3.4
      64.0       1.2
      65.0       8.9
      66.0       2.6
      67.0       2.7
      68.0       2.0
      69.0      21.7
      70.0       5.6
      71.0      12.0
      72.0       3.4
      73.0      43.3
      74.0       4.8
      75.0       2.0
      76.0       1.0
      77.0      18.6
      78.0       6.8
      79.0      10.4
      80.0       2.6
      81.0       7.0
      82.0       1.3
      83.0       2.9
      84.0       1.2
      85.0      37.6
      86.0       2.9
      87.0      18.0
      88.0       1.5
      89.0       4.0
      90.0       2.0
      91.0      35.1
      92.0       7.8
      93.0       8.4
      94.0       3.6
      95.0       3.2
      96.0       1.6
      97.0      13.3
      98.0       3.5
      99.0       5.1
     101.0       5.0
     102.0       3.6
     103.0      13.2
     104.0       7.9
     105.0       7.3
     106.0       1.7
     107.0       7.2
     108.0       1.8
     109.0       5.8
     110.0       1.7
     113.0       1.2
     114.0       1.0
     115.0       4.0
     116.0       1.4
     118.0       2.1
     119.0      21.3
     120.0      33.9
     121.0      15.5
     122.0       3.8
     123.0       2.8
     125.0       1.6
     126.0       1.1
     127.0      13.5
     128.0       1.3
     130.0       4.7
     131.0      11.6
     132.0       7.6
     133.0       4.1
     134.0       1.6
     135.0       3.9
     136.0       1.1
     137.0       3.2
     138.0       3.4
     144.0       1.3
     145.0       9.8
     146.0       2.1
     147.0      34.0
     148.0      47.6
     149.0      17.8
     150.0       6.0
     151.0       6.2
     152.0       2.4
     158.0       5.9
     159.0       3.0
     160.0       3.3
     161.0       1.6
     162.0       1.8
     163.0       3.0
     164.0       1.1
     165.0      10.4
     166.0       8.7
     167.0       1.5
     175.0       9.3
     176.0     100.0
     177.0      39.5
     178.0       7.8
     179.0       3.9
     193.0       2.5
     194.0      93.9
     195.0      21.6
     196.0       2.8

KBr disc