PubChemLite - Soyasapogenol b (C30H50O3)

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(C[C@H]5O)(C)C)C)C)C)(C)CO)O

InChI

InChI=1S/C30H50O3/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/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,26+,27-,28+,29+,30+/m0/s1

InChIKey

YOQAQNKGFOLRGT-UXXABWCISA-N

Compound name

(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol

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]+	459.38328	212.6
[M+Na]+	481.36522	219.8
[M+NH4]+	476.40982	228.7
[M+K]+	497.33916	202.3
[M-H]-	457.36872	214.9
[M+Na-2H]-	479.35067	216.9
[M]+	458.37545	215.2
[M]-	458.37655	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.38328

212.6

[M+Na]+

481.36522

219.8

[M+NH4]+

476.40982

228.7

[M+K]+

497.33916

202.3

[M-H]-

457.36872

214.9

[M+Na-2H]-

479.35067

216.9

[M]+

458.37545

215.2

[M]-

458.37655

215.2

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

Soyasapogenol b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe