Orlistat (C29H53NO5)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	496.399636	241.1
[M+Na]+	518.381578	236.5
[M-H]-	494.385084	226.3
[M+NH4]+	513.426183	236.8
[M+K]+	534.355518	237.8
[M+H-H2O]+	478.389620	225.8
[M+HCOO]-	540.390561	240.1
[M+CH3COO]-	554.406211	252.0
[M+Na-2H]-	516.367026	230.2
[M]+	495.39181142	230.2
[M]-	495.39290858	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.399636

241.1

[M+Na]+

518.381578

236.5

[M-H]-

494.385084

226.3

[M+NH4]+

513.426183

236.8

[M+K]+

534.355518

237.8

[M+H-H2O]+

478.389620

225.8

[M+HCOO]-

540.390561

240.1

[M+CH3COO]-

554.406211

252.0

[M+Na-2H]-

516.367026

230.2

[M]+

495.39181142

230.2

[M]-

495.39290858

230.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Orlistat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe