PubChemLite - Oleanolic acid 3-o-glutarate (C35H54O6)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)(C)C)OC(=O)CCCC(=O)O

InChI

InChI=1S/C35H54O6/c1-30(2)17-19-35(29(39)40)20-18-33(6)22(23(35)21-30)11-12-25-32(5)15-14-26(41-28(38)10-8-9-27(36)37)31(3,4)24(32)13-16-34(25,33)7/h11,23-26H,8-10,12-21H2,1-7H3,(H,36,37)(H,39,40)/t23?,24?,25?,26-,32-,33+,34+,35-/m0/s1

InChIKey

NVEQPGMRTSPJGZ-UFNRYIGASA-N

Compound name

(4aS,6aS,6bR,10S,12aR)-10-(4-carboxybutanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-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]+	571.39928	235.3
[M+Na]+	593.38122	237.5
[M-H]-	569.38472	234.4
[M+NH4]+	588.42582	252.3
[M+K]+	609.35516	233.8
[M+H-H2O]+	553.38926	227.1
[M+HCOO]-	615.39020	229.6
[M+CH3COO]-	629.40585	255.4
[M+Na-2H]-	591.36667	233.0
[M]+	570.39145	231.2
[M]-	570.39255	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.39928

235.3

[M+Na]+

593.38122

237.5

[M-H]-

569.38472

234.4

[M+NH4]+

588.42582

252.3

[M+K]+

609.35516

233.8

[M+H-H2O]+

553.38926

227.1

[M+HCOO]-

615.39020

229.6

[M+CH3COO]-

629.40585

255.4

[M+Na-2H]-

591.36667

233.0

[M]+

570.39145

231.2

[M]-

570.39255

231.2

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

Oleanolic acid 3-o-glutarate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe