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
1
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]+ 357.33632 197.8
[M+Na]+ 379.31826 202.6
[M+NH4]+ 374.36286 201.4
[M+K]+ 395.29220 196.4
[M-H]- 355.32176 194.2
[M+Na-2H]- 377.30371 195.0
[M]+ 356.32849 196.9
[M]- 356.32959 196.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.