Orlistat open ring epimer (C29H55NO6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC[C@@H](C[C@H]([C@H](CCCCCC)C(=O)O)O)OC(=O)[C@H](CC(C)C)NC=O

InChI

InChI=1S/C29H55NO6/c1-5-7-9-11-12-13-14-15-16-18-24(36-29(35)26(30-22-31)20-23(3)4)21-27(32)25(28(33)34)19-17-10-8-6-2/h22-27,32H,5-21H2,1-4H3,(H,30,31)(H,33,34)/t24-,25-,26-,27+/m0/s1

InChIKey

FKUNIADJSAJLGB-YIPNQBBMSA-N

Compound name

(2S,3R,5S)-5-[(2S)-2-formamido-4-methylpentanoyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid

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]+	514.410226	235.0
[M+Na]+	536.392168	242.5
[M-H]-	512.395674	232.3
[M+NH4]+	531.436773	241.1
[M+K]+	552.366108	242.2
[M+H-H2O]+	496.400210	236.1
[M+HCOO]-	558.401151	226.9
[M+CH3COO]-	572.416801	249.4
[M+Na-2H]-	534.377616	222.9
[M]+	513.40240142	231.6
[M]-	513.40349858	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.410226

235.0

[M+Na]+

536.392168

242.5

[M-H]-

512.395674

232.3

[M+NH4]+

531.436773

241.1

[M+K]+

552.366108

242.2

[M+H-H2O]+

496.400210

236.1

[M+HCOO]-

558.401151

226.9

[M+CH3COO]-

572.416801

249.4

[M+Na-2H]-

534.377616

222.9

[M]+

513.40240142

231.6

[M]-

513.40349858

231.6

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

Orlistat open ring epimer

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe