PubChemLite - Schembl4768593 (C29H40Cl2N4O5S2)

Structural Information

Molecular Formula

SMILES

CNS(=O)(=O)C1=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/C29H40Cl2N4O5S2/c1-32-42(39,40)26-7-4-22(5-8-26)20-23-10-16-33(17-11-23)14-3-15-35(25-6-9-27(30)28(31)21-25)29(36)24-12-18-34(19-13-24)41(2,37)38/h4-9,21,23-24,32H,3,10-20H2,1-2H3

InChIKey

WDLVYQOPYCMLQV-UHFFFAOYSA-N

Compound name

N-(3,4-dichlorophenyl)-N-[3-[4-[[4-(methylsulfamoyl)phenyl]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]+	659.18898	241.9
[M+Na]+	681.17092	241.8
[M-H]-	657.17442	249.3
[M+NH4]+	676.21552	240.8
[M+K]+	697.14486	235.7
[M+H-H2O]+	641.17896	232.6
[M+HCOO]-	703.17990	234.3
[M+CH3COO]-	717.19555	265.9
[M+Na-2H]-	679.15637	240.4
[M]+	658.18115	244.2
[M]-	658.18225	244.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

659.18898

241.9

[M+Na]+

681.17092

241.8

[M-H]-

657.17442

249.3

[M+NH4]+

676.21552

240.8

[M+K]+

697.14486

235.7

[M+H-H2O]+

641.17896

232.6

[M+HCOO]-

703.17990

234.3

[M+CH3COO]-

717.19555

265.9

[M+Na-2H]-

679.15637

240.4

[M]+

658.18115

244.2

[M]-

658.18225

244.2

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

Schembl4768593

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe