CID 619168

Deoxyoleanolic acid

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCCC5(C)C)C)C)C2C1)C)C(=O)O)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)

InChIKey

MXEMKMNFLXVQBW-UHFFFAOYSA-N

Compound name

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

1
Annotation Hits: 0
References: 869
Patents: 440.36542 Da
Monoisotopic Mass: 9.0
XlogP (predicted)

Profile

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]+	441.37270	209.9
[M+Na]+	463.35464	214.5
[M-H]-	439.35814	211.9
[M+NH4]+	458.39924	233.2
[M+K]+	479.32858	208.2
[M+H-H2O]+	423.36268	198.9
[M+HCOO]-	485.36362	208.7
[M+CH3COO]-	499.37927	214.9
[M+Na-2H]-	461.34009	209.5
[M]+	440.36487	201.5
[M]-	440.36597	201.5

Literature stripe

Patent stripe