PubChemLite - Schembl7460443 (C33H37Cl2N3O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H37Cl2N3O2/c34-30-13-12-29(22-31(30)35)38(33(40)28-21-32(39)37(24-28)23-27-10-5-2-6-11-27)17-7-16-36-18-14-26(15-19-36)20-25-8-3-1-4-9-25/h1-6,8-13,22,26,28H,7,14-21,23-24H2

InChIKey

BFKJUWWBLJSSRU-UHFFFAOYSA-N

Compound name

1-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3,4-dichlorophenyl)-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]+	578.23354	243.5
[M+Na]+	600.21548	244.8
[M-H]-	576.21898	254.0
[M+NH4]+	595.26008	246.1
[M+K]+	616.18942	236.0
[M+H-H2O]+	560.22352	229.0
[M+HCOO]-	622.22446	247.2
[M+CH3COO]-	636.24011	246.8
[M+Na-2H]-	598.20093	234.4
[M]+	577.22571	242.8
[M]-	577.22681	242.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.23354

243.5

[M+Na]+

600.21548

244.8

[M-H]-

576.21898

254.0

[M+NH4]+

595.26008

246.1

[M+K]+

616.18942

236.0

[M+H-H2O]+

560.22352

229.0

[M+HCOO]-

622.22446

247.2

[M+CH3COO]-

636.24011

246.8

[M+Na-2H]-

598.20093

234.4

[M]+

577.22571

242.8

[M]-

577.22681

242.8

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

Schembl7460443

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe