PubChemLite - Glyceryl glycyrrhetinate (C33H52O6)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)OCC(CO)O

InChI

InChI=1S/C33H52O6/c1-28(2)24-8-11-33(7)26(31(24,5)10-9-25(28)37)23(36)16-21-22-17-30(4,27(38)39-19-20(35)18-34)13-12-29(22,3)14-15-32(21,33)6/h16,20,22,24-26,34-35,37H,8-15,17-19H2,1-7H3/t20?,22-,24?,25+,26-,29-,30+,31+,32-,33-/m1/s1

InChIKey

NNYMAFQJECSMTN-YZADGDQXSA-N

Compound name

2,3-dihydroxypropyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate

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]+	545.38368	227.2
[M+Na]+	567.36562	231.5
[M+NH4]+	562.41022	240.2
[M+K]+	583.33956	216.5
[M-H]-	543.36912	226.8
[M+Na-2H]-	565.35107	229.5
[M]+	544.37585	228.3
[M]-	544.37695	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.38368

227.2

[M+Na]+

567.36562

231.5

[M+NH4]+

562.41022

240.2

[M+K]+

583.33956

216.5

[M-H]-

543.36912

226.8

[M+Na-2H]-

565.35107

229.5

[M]+

544.37585

228.3

[M]-

544.37695

228.3

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

Glyceryl glycyrrhetinate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe