PubChemLite - Schembl4777105 (C29H37Cl2N3O2)

Structural Information

Molecular Formula

SMILES

CC(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(CC2)CC3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl

InChI

InChI=1S/C29H37Cl2N3O2/c1-22(35)33-18-12-25(13-19-33)29(36)34(26-8-9-27(30)28(31)21-26)15-5-14-32-16-10-24(11-17-32)20-23-6-3-2-4-7-23/h2-4,6-9,21,24-25H,5,10-20H2,1H3

InChIKey

CXTDDKSECFLFSJ-UHFFFAOYSA-N

Compound name

1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3,4-dichlorophenyl)piperidine-4-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]+	530.23354	228.8
[M+Na]+	552.21548	228.9
[M-H]-	528.21898	235.8
[M+NH4]+	547.26008	231.9
[M+K]+	568.18942	221.7
[M+H-H2O]+	512.22352	215.7
[M+HCOO]-	574.22446	229.9
[M+CH3COO]-	588.24011	248.2
[M+Na-2H]-	550.20093	221.6
[M]+	529.22571	226.3
[M]-	529.22681	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.23354

228.8

[M+Na]+

552.21548

228.9

[M-H]-

528.21898

235.8

[M+NH4]+

547.26008

231.9

[M+K]+

568.18942

221.7

[M+H-H2O]+

512.22352

215.7

[M+HCOO]-

574.22446

229.9

[M+CH3COO]-

588.24011

248.2

[M+Na-2H]-

550.20093

221.6

[M]+

529.22571

226.3

[M]-

529.22681

226.3

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

Schembl4777105

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe