PubChemLite - Medicagenic acid-3-o-glucopyranoside (C36H56O11)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H56O11/c1-31(2)11-13-36(30(44)45)14-12-33(4)18(19(36)15-31)7-8-22-32(3)16-20(38)27(35(6,29(42)43)23(32)9-10-34(22,33)5)47-28-26(41)25(40)24(39)21(17-37)46-28/h7,19-28,37-41H,8-17H2,1-6H3,(H,42,43)(H,44,45)

InChIKey

XCHARIIIZLLEBL-UHFFFAOYSA-N

Compound name

2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]+	665.38954	254.7
[M+Na]+	687.37148	257.9
[M-H]-	663.37498	250.5
[M+NH4]+	682.41608	255.0
[M+K]+	703.34542	246.2
[M+H-H2O]+	647.37952	242.8
[M+HCOO]-	709.38046	256.7
[M+CH3COO]-	723.39611	260.3
[M+Na-2H]-	685.35693	276.4
[M]+	664.38171	260.0
[M]-	664.38281	260.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

665.38954

254.7

[M+Na]+

687.37148

257.9

[M-H]-

663.37498

250.5

[M+NH4]+

682.41608

255.0

[M+K]+

703.34542

246.2

[M+H-H2O]+

647.37952

242.8

[M+HCOO]-

709.38046

256.7

[M+CH3COO]-

723.39611

260.3

[M+Na-2H]-

685.35693

276.4

[M]+

664.38171

260.0

[M]-

664.38281

260.0

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-glucopyranoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe