PubChemLite - Medicagenic acid 3-o-b-d-glucuronide (C36H54O12)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)OC6C(C(C(C(O6)C(=O)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C

InChI

InChI=1S/C36H54O12/c1-31(2)11-13-36(30(45)46)14-12-33(4)17(18(36)15-31)7-8-20-32(3)16-19(37)26(35(6,29(43)44)21(32)9-10-34(20,33)5)48-28-24(40)22(38)23(39)25(47-28)27(41)42/h7,18-26,28,37-40H,8-16H2,1-6H3,(H,41,42)(H,43,44)(H,45,46)

InChIKey

QOOMNXCRAXXTJZ-UHFFFAOYSA-N

Compound name

3-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic 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]+	679.36878	256.1
[M+Na]+	701.35072	258.8
[M-H]-	677.35422	252.7
[M+NH4]+	696.39532	256.4
[M+K]+	717.32466	246.8
[M+H-H2O]+	661.35876	244.0
[M+HCOO]-	723.35970	258.1
[M+CH3COO]-	737.37535	261.7
[M+Na-2H]-	699.33617	278.2
[M]+	678.36095	262.6
[M]-	678.36205	262.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

679.36878

256.1

[M+Na]+

701.35072

258.8

[M-H]-

677.35422

252.7

[M+NH4]+

696.39532

256.4

[M+K]+

717.32466

246.8

[M+H-H2O]+

661.35876

244.0

[M+HCOO]-

723.35970

258.1

[M+CH3COO]-

737.37535

261.7

[M+Na-2H]-

699.33617

278.2

[M]+

678.36095

262.6

[M]-

678.36205

262.6

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

Medicagenic acid 3-o-b-d-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe