PubChemLite - Arjunolic acid 3-glucoside (C36H58O10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H58O10/c1-31(2)11-13-36(30(43)44)14-12-34(5)19(20(36)15-31)7-8-24-32(3)16-21(39)28(33(4,18-38)23(32)9-10-35(24,34)6)46-29-27(42)26(41)25(40)22(17-37)45-29/h7,20-29,37-42H,8-18H2,1-6H3,(H,43,44)

InChIKey

ZOUJKJNUAOXJGL-UHFFFAOYSA-N

Compound name

11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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]+	651.41028	253.3
[M+Na]+	673.39222	257.1
[M-H]-	649.39572	248.3
[M+NH4]+	668.43682	253.5
[M+K]+	689.36616	245.6
[M+H-H2O]+	633.40026	245.8
[M+HCOO]-	695.40120	255.3
[M+CH3COO]-	709.41685	265.0
[M+Na-2H]-	671.37767	274.7
[M]+	650.40245	257.4
[M]-	650.40355	257.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.41028

253.3

[M+Na]+

673.39222

257.1

[M-H]-

649.39572

248.3

[M+NH4]+

668.43682

253.5

[M+K]+

689.36616

245.6

[M+H-H2O]+

633.40026

245.8

[M+HCOO]-

695.40120

255.3

[M+CH3COO]-

709.41685

265.0

[M+Na-2H]-

671.37767

274.7

[M]+

650.40245

257.4

[M]-

650.40355

257.4

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

Arjunolic acid 3-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe