CID 14607538

Orlistat (m3)

Structural Information

Molecular Formula
C22H44O4
SMILES
CCCCCCCCCCC[C@@H](C[C@H]([C@H](CCCCCC)C(=O)O)O)O
InChI
InChI=1S/C22H44O4/c1-3-5-7-9-10-11-12-13-14-16-19(23)18-21(24)20(22(25)26)17-15-8-6-4-2/h19-21,23-24H,3-18H2,1-2H3,(H,25,26)/t19-,20-,21+/m0/s1
InChIKey
NIMYTNQMVAFHGS-PCCBWWKXSA-N
Compound name
(2S,3R,5S)-2-hexyl-3,5-dihydroxyhexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

372.32397 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.331246 204.7
[M+Na]+ 395.313188 203.2
[M-H]- 371.316694 197.9
[M+NH4]+ 390.357793 202.5
[M+K]+ 411.287128 199.6
[M+H-H2O]+ 355.321230 197.7
[M+HCOO]- 417.322171 204.8
[M+CH3COO]- 431.337821 217.5
[M+Na-2H]- 393.298636 196.7
[M]+ 372.32342142 208.7
[M]- 372.32451858 208.7
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.