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]+ 373.33125 204.7
[M+Na]+ 395.31319 203.2
[M-H]- 371.31669 197.9
[M+NH4]+ 390.35779 202.5
[M+K]+ 411.28713 199.6
[M+H-H2O]+ 355.32123 197.7
[M+HCOO]- 417.32217 204.8
[M+CH3COO]- 431.33782 217.5
[M+Na-2H]- 393.29864 196.7
[M]+ 372.32342 208.7
[M]- 372.32452 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.