PubChemLite - 3-oxoglycyrrhetinic acid (C30H44O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,23+,26+,27-,28-,29+,30+/m0/s1

InChIKey

QGWDYPREORDRIT-LPXJIFNVSA-N

Compound name

(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-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]+	469.33125	209.0
[M+Na]+	491.31319	215.5
[M-H]-	467.31669	211.4
[M+NH4]+	486.35779	231.4
[M+K]+	507.28713	210.0
[M+H-H2O]+	451.32123	199.5
[M+HCOO]-	513.32217	208.3
[M+CH3COO]-	527.33782	239.8
[M+Na-2H]-	489.29864	209.5
[M]+	468.32342	203.5
[M]-	468.32452	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.33125

209.0

[M+Na]+

491.31319

215.5

[M-H]-

467.31669

211.4

[M+NH4]+

486.35779

231.4

[M+K]+

507.28713

210.0

[M+H-H2O]+

451.32123

199.5

[M+HCOO]-

513.32217

208.3

[M+CH3COO]-

527.33782

239.8

[M+Na-2H]-

489.29864

209.5

[M]+

468.32342

203.5

[M]-

468.32452

203.5

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

3-oxoglycyrrhetinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe