Olean-12-en-28-oic acid (C30H48O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C

InChI

InChI=1S/C30H48O2/c1-25(2)15-17-30(24(31)32)18-16-28(6)20(21(30)19-25)9-10-23-27(5)13-8-12-26(3,4)22(27)11-14-29(23,28)7/h9,21-23H,8,10-19H2,1-7H3,(H,31,32)/t21-,22-,23+,27-,28+,29+,30-/m0/s1

InChIKey

MXEMKMNFLXVQBW-CDNBJWEZSA-N

Compound name

(4aS,6aR,6aS,6bR,8aS,12aS,14bS)-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]+	441.372696	209.9
[M+Na]+	463.354638	214.5
[M-H]-	439.358144	211.9
[M+NH4]+	458.399243	233.2
[M+K]+	479.328578	208.2
[M+H-H2O]+	423.362680	198.9
[M+HCOO]-	485.363621	208.7
[M+CH3COO]-	499.379271	214.9
[M+Na-2H]-	461.340086	209.5
[M]+	440.36487142	201.5
[M]-	440.36596858	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.372696

209.9

[M+Na]+

463.354638

214.5

[M-H]-

439.358144

211.9

[M+NH4]+

458.399243

233.2

[M+K]+

479.328578

208.2

[M+H-H2O]+

423.362680

198.9

[M+HCOO]-

485.363621

208.7

[M+CH3COO]-

499.379271

214.9

[M+Na-2H]-

461.340086

209.5

[M]+

440.36487142

201.5

[M]-

440.36596858

201.5

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

Olean-12-en-28-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe