CID 3034010

Orlistat

Structural Information

Molecular Formula
C29H53NO5
SMILES
CCCCCCCCCCC[C@@H](C[C@H]1[C@@H](C(=O)O1)CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
InChI
InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1
InChIKey
AHLBNYSZXLDEJQ-FWEHEUNISA-N
Compound name
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

2164
References

72214
Patents

495.39236 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.39964 241.1
[M+Na]+ 518.38158 236.5
[M-H]- 494.38508 226.3
[M+NH4]+ 513.42618 236.8
[M+K]+ 534.35552 237.8
[M+H-H2O]+ 478.38962 225.8
[M+HCOO]- 540.39056 240.1
[M+CH3COO]- 554.40621 252.0
[M+Na-2H]- 516.36703 230.2
[M]+ 495.39181 230.2
[M]- 495.39291 230.2
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.