PubChemLite - Soyasapogenol b 3-o-b-d-glucuronide (C36H58O9)

Structural Information

Molecular Formula

SMILES

CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C

InChI

InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)

InChIKey

NARQRJFIZNOSJV-UHFFFAOYSA-N

Compound name

3,4,5-trihydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-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]+	635.41538	239.3
[M+Na]+	657.39732	242.1
[M+NH4]+	652.44192	250.2
[M+K]+	673.37126	229.6
[M-H]-	633.40082	240.0
[M+Na-2H]-	655.38277	239.4
[M]+	634.40755	240.3
[M]-	634.40865	240.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.41538

239.3

[M+Na]+

657.39732

242.1

[M+NH4]+

652.44192

250.2

[M+K]+

673.37126

229.6

[M-H]-

633.40082

240.0

[M+Na-2H]-

655.38277

239.4

[M]+

634.40755

240.3

[M]-

634.40865

240.3

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

Soyasapogenol b 3-o-b-d-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe