PubChemLite - 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]+	514.41023	235.0
[M+Na]+	536.39217	242.5
[M-H]-	512.39567	232.3
[M+NH4]+	531.43677	241.1
[M+K]+	552.36611	242.2
[M+H-H2O]+	496.40021	236.1
[M+HCOO]-	558.40115	226.9
[M+CH3COO]-	572.41680	249.4
[M+Na-2H]-	534.37762	222.9
[M]+	513.40240	231.6
[M]-	513.40350	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.41023

235.0

[M+Na]+

536.39217

242.5

[M-H]-

512.39567

232.3

[M+NH4]+

531.43677

241.1

[M+K]+

552.36611

242.2

[M+H-H2O]+

496.40021

236.1

[M+HCOO]-

558.40115

226.9

[M+CH3COO]-

572.41680

249.4

[M+Na-2H]-

534.37762

222.9

[M]+

513.40240

231.6

[M]-

513.40350

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