PubChemLite - 11-deoxoglycyrrhetinic acid (C30H48O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O

InChI

InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,26+,27-,28-,29+,30+/m0/s1

InChIKey

JZFSMVXQUWRSIW-BTJIZOSBSA-N

Compound name

(2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

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	213.0
[M+Na]+	479.34957	219.9
[M+NH4]+	474.39417	228.9
[M+K]+	495.32351	202.7
[M-H]-	455.35307	215.2
[M+Na-2H]-	477.33502	217.4
[M]+	456.35980	215.5
[M]-	456.36090	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.36763

213.0

[M+Na]+

479.34957

219.9

[M+NH4]+

474.39417

228.9

[M+K]+

495.32351

202.7

[M-H]-

455.35307

215.2

[M+Na-2H]-

477.33502

217.4

[M]+

456.35980

215.5

[M]-

456.36090

215.5

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

11-deoxoglycyrrhetinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe