PubChemLite - Oleanolic acid deriv (C30H50O3)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)(C)C)C(=O)O

InChI

InChI=1S/C30H50O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h19-23,31H,8-18H2,1-7H3,(H,32,33)/t19-,20+,21+,22-,23+,27+,28-,29-,30+/m1/s1

InChIKey

JKLISIRFYWXLQG-YUOZJKDKSA-N

Compound name

(4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-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]+	459.38328	213.8
[M+Na]+	481.36522	217.9
[M-H]-	457.36872	214.2
[M+NH4]+	476.40982	235.9
[M+K]+	497.33916	211.9
[M+H-H2O]+	441.37326	204.3
[M+HCOO]-	503.37420	209.7
[M+CH3COO]-	517.38985	217.8
[M+Na-2H]-	479.35067	212.5
[M]+	458.37545	204.6
[M]-	458.37655	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.38328

213.8

[M+Na]+

481.36522

217.9

[M-H]-

457.36872

214.2

[M+NH4]+

476.40982

235.9

[M+K]+

497.33916

211.9

[M+H-H2O]+

441.37326

204.3

[M+HCOO]-

503.37420

209.7

[M+CH3COO]-

517.38985

217.8

[M+Na-2H]-

479.35067

212.5

[M]+

458.37545

204.6

[M]-

458.37655

204.6

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

Oleanolic acid deriv

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe