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]+ 319.226756 176.0
[M+Na]+ 341.208698 182.2
[M-H]- 317.212204 175.3
[M+NH4]+ 336.253303 198.3
[M+K]+ 357.182638 176.9
[M+H-H2O]+ 301.216740 170.4
[M+HCOO]- 363.217681 175.0
[M+CH3COO]- 377.233331 183.1
[M+Na-2H]- 339.194146 180.3
[M]+ 318.21893142 177.9
[M]- 318.22002858 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.