PubChemLite - Ursolic acid (C30H48O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1

InChIKey

WCGUUGGRBIKTOS-GPOJBZKASA-N

Compound name

(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-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]+	457.36763	213.3
[M+Na]+	479.34957	217.8
[M-H]-	455.35307	214.2
[M+NH4]+	474.39417	234.1
[M+K]+	495.32351	211.6
[M+H-H2O]+	439.35761	204.2
[M+HCOO]-	501.35855	210.6
[M+CH3COO]-	515.37420	217.8
[M+Na-2H]-	477.33502	211.4
[M]+	456.35980	205.1
[M]-	456.36090	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.36763

213.3

[M+Na]+

479.34957

217.8

[M-H]-

455.35307

214.2

[M+NH4]+

474.39417

234.1

[M+K]+

495.32351

211.6

[M+H-H2O]+

439.35761

204.2

[M+HCOO]-

501.35855

210.6

[M+CH3COO]-

515.37420

217.8

[M+Na-2H]-

477.33502

211.4

[M]+

456.35980

205.1

[M]-

456.36090

205.1

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

Ursolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe