CID 619168

Deoxyoleanolic acid

Structural Information

Molecular Formula
C30H48O2
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

compound 2d structure
1
Annotation Hits

0
References

869
Patents

440.36542 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.37270 212.4
[M+Na]+ 463.35464 220.0
[M+NH4]+ 458.39924 229.3
[M+K]+ 479.32858 201.7
[M-H]- 439.35814 215.5
[M+Na-2H]- 461.34009 217.6
[M]+ 440.36487 215.4
[M]- 440.36597 215.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe