PubChemLite - Deoxoglycyrrhetol (C30H48O3)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)CO)C)C)C)C

InChI

InChI=1S/C30H48O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,20,22-24,31,33H,8-15,17-18H2,1-7H3

InChIKey

JCGXIYQLRYPHDG-UHFFFAOYSA-N

Compound name

10-hydroxy-2-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-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]+	457.36763	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.

Deoxoglycyrrhetol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe