PubChemLite - Sandosapogenol (C30H48O3)

Structural Information

Molecular Formula

SMILES

CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)C=O)O)C)C

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/h8,18,20-24,32-33H,9-17H2,1-7H3

InChIKey

FAIBWMGLHJMWQD-UHFFFAOYSA-N

Compound name

3,9-dihydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde

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]+	457.36763	212.3
[M+Na]+	479.34957	219.9
[M+NH4]+	474.39417	228.4
[M+K]+	495.32351	202.1
[M-H]-	455.35307	214.7
[M+Na-2H]-	477.33502	216.9
[M]+	456.35980	215.0
[M]-	456.36090	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.36763

212.3

[M+Na]+

479.34957

219.9

[M+NH4]+

474.39417

228.4

[M+K]+

495.32351

202.1

[M-H]-

455.35307

214.7

[M+Na-2H]-

477.33502

216.9

[M]+

456.35980

215.0

[M]-

456.36090

215.0

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

Sandosapogenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe