PubChemLite - Oleanolic acid 3-o-diglyorate (C34H52O7)

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)COCC(=O)O

InChI

InChI=1S/C34H52O7/c1-29(2)14-16-34(28(38)39)17-15-32(6)21(22(34)18-29)8-9-24-31(5)12-11-25(41-27(37)20-40-19-26(35)36)30(3,4)23(31)10-13-33(24,32)7/h8,22-25H,9-20H2,1-7H3,(H,35,36)(H,38,39)/t22?,23?,24?,25-,31-,32+,33+,34-/m0/s1

InChIKey

VMILUZTZBYEMRC-FNOYKFJWSA-N

Compound name

(4aS,6aS,6bR,10S,12aR)-10-[2-(carboxymethoxy)acetyl]oxy-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]+	573.37858	234.2
[M+Na]+	595.36052	236.5
[M-H]-	571.36402	233.4
[M+NH4]+	590.40512	251.0
[M+K]+	611.33446	233.9
[M+H-H2O]+	555.36856	226.2
[M+HCOO]-	617.36950	228.8
[M+CH3COO]-	631.38515	254.9
[M+Na-2H]-	593.34597	233.0
[M]+	572.37075	231.3
[M]-	572.37185	231.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.37858

234.2

[M+Na]+

595.36052

236.5

[M-H]-

571.36402

233.4

[M+NH4]+

590.40512

251.0

[M+K]+

611.33446

233.9

[M+H-H2O]+

555.36856

226.2

[M+HCOO]-

617.36950

228.8

[M+CH3COO]-

631.38515

254.9

[M+Na-2H]-

593.34597

233.0

[M]+

572.37075

231.3

[M]-

572.37185

231.3

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-diglyorate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe