CID 169502243

Orlistat metabolite m31

Structural Information

Molecular Formula
C22H44O3
SMILES
CCCCCCCCCCCCC[C@H]([C@H](CCCCCC)C(=O)O)O
InChI
InChI=1S/C22H44O3/c1-3-5-7-9-10-11-12-13-14-15-17-19-21(23)20(22(24)25)18-16-8-6-4-2/h20-21,23H,3-19H2,1-2H3,(H,24,25)/t20-,21+/m0/s1
InChIKey
YMECRTBXCYSOEB-LEWJYISDSA-N
Compound name
(2S,3R)-2-hexyl-3-hydroxyhexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

356.32904 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.336316 201.6
[M+Na]+ 379.318258 200.8
[M-H]- 355.321764 196.1
[M+NH4]+ 374.362863 212.9
[M+K]+ 395.292198 196.9
[M+H-H2O]+ 339.326300 194.5
[M+HCOO]- 401.327241 214.9
[M+CH3COO]- 415.342891 217.2
[M+Na-2H]- 377.303706 195.3
[M]+ 356.32849142 206.7
[M]- 356.32958858 206.7
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.