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Back ChemicalBook Home>CAS DataBase List>50-24-8More Spectrum> Prednisolone(50-24-8) MS

Prednisolone(50-24-8) MS

Product NamePrednisolone

CAS50-24-8

Molecular FormulaC21H28O5

Molecular Weight360.45

InChIInChI=1/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/s3

InChIKey OIGNJSKKLXVSLS-QXTQSSHNNA-N

SmilesC[C@]12C[C@H](O)[C@]3([H])[C@]4(C=CC(=O)C=C4CC[C@@]3([H])[C@]1([H])CC[C@]2(O)C(=O)CO)C |&1:1,3,5,7,16,18,22,r|


  • Mass

    MS-NW-2368          
    11beta,17,21-trihydroxy-1,4-pregnadiene-3,20-dione
    C21H28O5            (Mass of molecular ion:    360)
    

       Source Temperature: 260 °C
       Sample Temperature: 170 °C
       Direct, 75 eV
    

          17.0       1.3
          18.0       6.2
          27.0       2.9
          28.0       3.0
          29.0       8.5
          30.0       5.8
          31.0       4.6
          32.0       1.0
          39.0       3.8
          41.0       8.8
          42.0       1.7
          43.0       8.0
          51.0       1.6
          53.0       3.6
          55.0       5.4
          57.0       2.1
          60.0       2.1
          65.0       2.7
          67.0       3.8
          69.0       2.3
          71.0       1.2
          77.0       6.2
          78.0       1.6
          79.0       4.7
          81.0       3.6
          83.0       1.4
          91.0      11.1
          92.0       2.4
          93.0       4.8
          94.0       1.5
          95.0       4.5
          96.0       1.0
          97.0       3.1
         103.0       1.5
         105.0       5.3
         106.0       1.7
         107.0       8.2
         108.0       2.7
         109.0       4.5
         110.0       1.4
         111.0       1.3
         115.0       3.0
         116.0       1.2
         117.0       3.1
         119.0       5.4
         120.0       3.1
         121.0      39.9
         122.0     100.0
         123.0      13.5
         124.0       1.8
         125.0       1.2
         127.0       1.1
         128.0       2.0
         129.0       2.0
         131.0       3.1
         132.0       1.4
         133.0       4.5
         134.0       8.1
         135.0      11.0
         136.0       5.2
         137.0       2.3
         141.0       1.3
         143.0       1.8
         144.0       1.2
         145.0       4.6
         146.0       3.2
         147.0      12.4
         148.0       2.3
         149.0       2.9
         151.0       1.1
         153.0       1.3
         157.0       1.6
         158.0       1.7
         159.0       4.8
         160.0       4.4
         161.0       5.2
         162.0       1.1
         163.0       2.2
         165.0       2.9
         166.0       1.0
         167.0       1.2
         171.0       3.9
         172.0       1.8
         173.0       3.9
         174.0       1.4
         175.0       1.5
         177.0       1.8
         178.0       1.3
         179.0       2.8
         184.0       1.1
         185.0       2.0
         186.0       2.7
         187.0       1.6
         189.0       1.0
         191.0       1.4
         193.0       1.4
         195.0       6.6
         196.0       1.4
         197.0       1.5
         199.0       1.9
         207.0       1.0
         209.0       4.5
         210.0       1.5
         211.0       2.2
         212.0       1.1
         213.0       1.4
         223.0       2.1
         224.0       2.1
         225.0       5.7
         226.0       1.9
         227.0       1.5
         238.0       1.7
         239.0       2.8
         240.0       2.7
         251.0       1.2
         253.0       1.2
         265.0       1.2
         267.0       1.3
         282.0       1.0
         295.0       1.0
         300.0       1.6
         312.0       2.2
         330.0       2.5
    

400 MHz in DMSO-d6


  • 1H NMR 399.65 MHz
    C21 H28 O5 0.043 g : 0.5 ml DMSO-d6
    11beta,17,21-trihydroxy-1,4-pregnadiene-3,20-dione
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.319 B 6.162 C 5.918 D 5.19 E 4.68 F 4.65 G *1 4.500 J 4.280 K *1 4.082 L 2.53 X 1.388 Y 0.773 THE SIGNAL L OVERLAPPED BY THE SOLVENT SIGNAL. PARTIALLY ASSIGNED.

         Hz     ppm     Int.
    

       2930.54   7.333    187
       2920.41   7.308    199
       2468.75   6.178    150
       2466.92   6.173    155
       2458.74   6.153    147
       2456.79   6.148    157
       2365.23   5.919    210
       2074.22   5.191    434
       1877.20   4.698    100
       1871.34   4.683    258
       1865.36   4.668    127
       1858.52   4.651    151
       1855.59   4.644    152
       1811.65   4.534     86
       1805.66   4.519     86
       1792.48   4.486    113
       1786.62   4.471     95
       1713.26   4.287     74
       1710.57   4.281     95
       1707.64   4.273     73
       1642.94   4.111     89
       1636.96   4.096     98
       1623.78   4.064     84
       1617.80   4.049     78
       1012.70   2.534    102
        921.39   2.306     57
        911.25   2.281     46
        814.45   2.038     92
        805.42   2.016     89
        804.81   2.014     89
        752.20   1.883     51
        748.90   1.874     57
        748.54   1.873     57
        738.53   1.848     68
        738.28   1.848     68
        735.23   1.840     59
        657.35   1.645     94
        656.86   1.644     94
        649.41   1.625    107
        625.85   1.566     78
        623.78   1.561     82
        612.30   1.533     69
        610.11   1.527     64
        570.68   1.428     61
        568.36   1.423     58
        567.99   1.422     58
        561.52   1.406     86
        554.93   1.389   1000
        547.73   1.371     58
        544.56   1.363     41
        544.07   1.362     41
        523.93   1.311     45
        408.45   1.023     42
        361.45   0.905     67
        358.52   0.898     67
        350.83   0.878     66
        350.59   0.878     66
        347.53   0.870     63
        309.20   0.774    781
    

KBr disc



nujol mull





Prednisolone(50-24-8) MS Atlas of Related Products

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