PubChemLite - Soyasapogenol m3 (C31H52O3)

Structural Information

Molecular Formula

SMILES

CC1(CC(C2(CCC3(C(=C2C1)CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C)C)OC)C

InChI

InChI=1S/C31H52O3/c1-26(2)17-21-20-9-10-23-28(4)13-12-24(33)29(5,19-32)22(28)11-14-31(23,7)30(20,6)16-15-27(21,3)25(18-26)34-8/h22-25,32-33H,9-19H2,1-8H3

InChIKey

JAQZKPHHLRTVCY-UHFFFAOYSA-N

Compound name

4-(hydroxymethyl)-9-methoxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-ol

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]+	473.39891	216.8
[M+Na]+	495.38085	224.2
[M+NH4]+	490.42545	233.0
[M+K]+	511.35479	206.3
[M-H]-	471.38435	219.5
[M+Na-2H]-	493.36630	221.3
[M]+	472.39108	219.6
[M]-	472.39218	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.39891

216.8

[M+Na]+

495.38085

224.2

[M+NH4]+

490.42545

233.0

[M+K]+

511.35479

206.3

[M-H]-

471.38435

219.5

[M+Na-2H]-

493.36630

221.3

[M]+

472.39108

219.6

[M]-

472.39218

219.6

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

Soyasapogenol m3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe