Soyasapogenol e (C30H48O3)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Soyasapogenol e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe