PubChemLite - Schembl4775673 (C29H39Cl2N3O3S2)

Structural Information

Molecular Formula

SMILES

CSC1=CC=C(C=C1)CC2CCN(CC2)CCCN(C3=CC(=C(C=C3)Cl)Cl)C(=O)C4CCN(CC4)S(=O)(=O)C

InChI

InChI=1S/C29H39Cl2N3O3S2/c1-38-26-7-4-22(5-8-26)20-23-10-16-32(17-11-23)14-3-15-34(25-6-9-27(30)28(31)21-25)29(35)24-12-18-33(19-13-24)39(2,36)37/h4-9,21,23-24H,3,10-20H2,1-2H3

InChIKey

CUNQFLDDJDEMFD-UHFFFAOYSA-N

Compound name

N-(3,4-dichlorophenyl)-N-[3-[4-[(4-methylsulfanylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-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]+	612.18825	235.1
[M+Na]+	634.17019	236.2
[M-H]-	610.17369	242.5
[M+NH4]+	629.21479	236.6
[M+K]+	650.14413	228.8
[M+H-H2O]+	594.17823	225.3
[M+HCOO]-	656.17917	227.2
[M+CH3COO]-	670.19482	257.3
[M+Na-2H]-	632.15564	229.5
[M]+	611.18042	237.0
[M]-	611.18152	237.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.18825

235.1

[M+Na]+

634.17019

236.2

[M-H]-

610.17369

242.5

[M+NH4]+

629.21479

236.6

[M+K]+

650.14413

228.8

[M+H-H2O]+

594.17823

225.3

[M+HCOO]-

656.17917

227.2

[M+CH3COO]-

670.19482

257.3

[M+Na-2H]-

632.15564

229.5

[M]+

611.18042

237.0

[M]-

611.18152

237.0

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

Schembl4775673

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe