Panaxadiol(19666-76-3) MS

CAS 19666-76-3

Molecular FormulaC30H52O3

Molecular Weight460.73

InChIInChI=1/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30+/s3

InChIKey PVLHOJXLNBFHDX-VOXQHZRYNA-N

Smiles[C@@]12(C)CC[C@@]3([H])C(C)(C)[C@@H](O)CC[C@]3(C)[C@@]1([H])C[C@@H](O)[C@]1([H])[C@H](CC[C@@]21C)[C@@]1(C)CCCC(C)(C)O1 |&1:0,4,9,13,15,18,20,22,25,27,r|

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IR1

IR2

Mass

MS-IW-3719          
(3beta,12beta,20R)-20,25-epoxy-3,12-dammaranediol
C30H52O3            (Mass of molecular ion:    460)

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

      17.0       1.4
      18.0       7.0
      29.0       1.3
      41.0       6.3
      43.0      12.0
      53.0       1.0
      55.0       7.0
      56.0       1.9
      57.0       2.3
      59.0       1.0
      67.0       3.5
      69.0      12.3
      70.0       1.0
      71.0       4.0
      77.0       1.0
      79.0       2.5
      81.0       7.4
      82.0       1.1
      83.0       2.5
      91.0       2.0
      93.0       4.9
      94.0       1.3
      95.0       5.9
      96.0       1.0
      97.0       1.4
     105.0       2.5
     107.0       4.9
     108.0       2.4
     109.0      28.4
     110.0       3.0
     111.0       2.2
     119.0       2.3
     121.0       3.7
     122.0       1.2
     123.0       2.2
     126.0      10.0
     127.0     100.0
     128.0       9.1
     133.0       1.8
     134.0       1.0
     135.0       4.0
     136.0       1.0
     137.0       1.2
     145.0       1.2
     147.0       2.0
     149.0       1.3
     161.0       1.4
     163.0       1.3
     191.0       1.0
     192.0       1.5
     201.0       1.0
     207.0       1.4
     219.0       1.2
     237.0       1.2
     341.0       2.0

KBr disc