PubChemLite - Schembl7459649 (C33H38ClN3O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1CC2=CC=CC=C2)CCCN(C3=CC(=CC=C3)Cl)C(=O)C4CC(=O)N(C4)CC5=CC=CC=C5

InChI

InChI=1S/C33H38ClN3O2/c34-30-13-7-14-31(23-30)37(33(39)29-22-32(38)36(25-29)24-28-11-5-2-6-12-28)18-8-17-35-19-15-27(16-20-35)21-26-9-3-1-4-10-26/h1-7,9-14,23,27,29H,8,15-22,24-25H2

InChIKey

JYTIRJQVVVJMBJ-UHFFFAOYSA-N

Compound name

1-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide

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]+	544.27254	236.7
[M+Na]+	566.25448	236.6
[M-H]-	542.25798	247.7
[M+NH4]+	561.29908	239.7
[M+K]+	582.22842	228.4
[M+H-H2O]+	526.26252	221.9
[M+HCOO]-	588.26346	245.4
[M+CH3COO]-	602.27911	240.4
[M+Na-2H]-	564.23993	229.0
[M]+	543.26471	233.7
[M]-	543.26581	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.27254

236.7

[M+Na]+

566.25448

236.6

[M-H]-

542.25798

247.7

[M+NH4]+

561.29908

239.7

[M+K]+

582.22842

228.4

[M+H-H2O]+

526.26252

221.9

[M+HCOO]-

588.26346

245.4

[M+CH3COO]-

602.27911

240.4

[M+Na-2H]-

564.23993

229.0

[M]+

543.26471

233.7

[M]-

543.26581

233.7

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

Schembl7459649

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe