CID 12442849

Soyasapogenol a

Structural Information

Molecular Formula
C30H50O4
SMILES
C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC([C@H]([C@H]5O)O)(C)C)C)C)C)(C)CO)O
InChI
InChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(4)12-11-22(32)28(5,17-31)20(27)10-13-30(21,7)29(18,6)15-14-26(19,3)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20+,21+,22-,23-,24+,26+,27-,28+,29+,30+/m0/s1
InChIKey
CDDWAYFUFNQLRZ-KJVHGCRFSA-N
Compound name
(3R,4S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

23
References

722
Patents

474.3709 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.378176 217.1
[M+Na]+ 497.360118 223.1
[M-H]- 473.363624 216.1
[M+NH4]+ 492.404723 238.1
[M+K]+ 513.334058 216.8
[M+H-H2O]+ 457.368160 209.0
[M+HCOO]- 519.369101 212.4
[M+CH3COO]- 533.384751 221.2
[M+Na-2H]- 495.345566 217.1
[M]+ 474.37035142 210.2
[M]- 474.37144858 210.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe