CID 131752061

(ent-15beta)-15-hydroxy-19-trachylobanoic acid

Structural Information

Molecular Formula
C20H30O3
SMILES
CC12CCCC(C1CCC34C2CC5C(C3)C5(C4O)C)(C)C(=O)O
InChI
InChI=1S/C20H30O3/c1-17-6-4-7-18(2,16(22)23)13(17)5-8-20-10-12-11(9-14(17)20)19(12,3)15(20)21/h11-15,21H,4-10H2,1-3H3,(H,22,23)
InChIKey
MHVNHDYWKUKRRJ-UHFFFAOYSA-N
Compound name
16-hydroxy-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

318.21948 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.22676 176.0
[M+Na]+ 341.20870 182.2
[M-H]- 317.21220 175.3
[M+NH4]+ 336.25330 198.3
[M+K]+ 357.18264 176.9
[M+H-H2O]+ 301.21674 170.4
[M+HCOO]- 363.21768 175.0
[M+CH3COO]- 377.23333 183.1
[M+Na-2H]- 339.19415 180.3
[M]+ 318.21893 177.9
[M]- 318.22003 177.9
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

No patent data available for this compound.