CID 13632872

Soyasapogenol e

Structural Information

Molecular Formula
C30H48O3
SMILES
C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5=O)(C)C)C)C)C)(C)CO)O
InChI
InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-23,31-32H,9-18H2,1-7H3/t20-,21+,22+,23-,26+,27-,28+,29+,30+/m0/s1
InChIKey
FNRBOAGVUNHDIL-LMZUXBMISA-N
Compound name
(4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

204
Patents

456.36035 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.367626 211.3
[M+Na]+ 479.349568 217.5
[M-H]- 455.353074 212.7
[M+NH4]+ 474.394173 234.0
[M+K]+ 495.323508 210.9
[M+H-H2O]+ 439.357610 201.4
[M+HCOO]- 501.358551 209.7
[M+CH3COO]- 515.374201 216.4
[M+Na-2H]- 477.335016 211.7
[M]+ 456.35980142 204.5
[M]- 456.36089858 204.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.