PubChemLite - Monoglucuronylglycyrrhetinic acid (C36H54O10)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)O)C)C(=O)C=C5C3(CCC6(C5CC(CC6)(C)C(=O)O)C)C)C)C

InChI

InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)45-29-25(40)23(38)24(39)26(46-29)28(41)42)20(37)16-18-19-17-33(4,30(43)44)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,43,44)

InChIKey

HLDYLAJAWSKPFZ-UHFFFAOYSA-N

Compound name

6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-3,4,5-trihydroxyoxane-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]+	647.37898	245.7
[M+Na]+	669.36092	248.1
[M-H]-	645.36442	244.8
[M+NH4]+	664.40552	256.6
[M+K]+	685.33486	248.6
[M+H-H2O]+	629.36896	238.3
[M+HCOO]-	691.36990	232.5
[M+CH3COO]-	705.38555	268.1
[M+Na-2H]-	667.34637	275.0
[M]+	646.37115	241.0
[M]-	646.37225	241.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.37898

245.7

[M+Na]+

669.36092

248.1

[M-H]-

645.36442

244.8

[M+NH4]+

664.40552

256.6

[M+K]+

685.33486

248.6

[M+H-H2O]+

629.36896

238.3

[M+HCOO]-

691.36990

232.5

[M+CH3COO]-

705.38555

268.1

[M+Na-2H]-

667.34637

275.0

[M]+

646.37115

241.0

[M]-

646.37225

241.0

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

Monoglucuronylglycyrrhetinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe