PubChemLite - 18alpha-hydroxyglycyrrhetic acid (C30H46O5)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4(CC(CC5)(C)C(=O)O)O)C)C)C)C

InChI

InChI=1S/C30H46O5/c1-24(2)19-8-11-29(7)22(27(19,5)10-9-21(24)32)18(31)16-20-28(29,6)15-14-26(4)13-12-25(3,23(33)34)17-30(20,26)35/h16,19,21-22,32,35H,8-15,17H2,1-7H3,(H,33,34)

InChIKey

FCVHQYZUEPQNJU-UHFFFAOYSA-N

Compound name

10,14b-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-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]+	487.34181	214.0
[M+Na]+	509.32375	220.9
[M-H]-	485.32725	214.2
[M+NH4]+	504.36835	236.3
[M+K]+	525.29769	215.9
[M+H-H2O]+	469.33179	205.9
[M+HCOO]-	531.33273	210.5
[M+CH3COO]-	545.34838	238.6
[M+Na-2H]-	507.30920	215.9
[M]+	486.33398	208.9
[M]-	486.33508	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.34181

214.0

[M+Na]+

509.32375

220.9

[M-H]-

485.32725

214.2

[M+NH4]+

504.36835

236.3

[M+K]+

525.29769

215.9

[M+H-H2O]+

469.33179

205.9

[M+HCOO]-

531.33273

210.5

[M+CH3COO]-

545.34838

238.6

[M+Na-2H]-

507.30920

215.9

[M]+

486.33398

208.9

[M]-

486.33508

208.9

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

18alpha-hydroxyglycyrrhetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe