PubChemLite - Schembl4775053 (C32H44Cl2N4O4S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(CC2)CC3=CC=C(C=C3)N4CCOCC4)C5=CC(=C(C=C5)Cl)Cl

InChI

InChI=1S/C32H44Cl2N4O4S/c1-43(40,41)37-17-11-27(12-18-37)32(39)38(29-7-8-30(33)31(34)24-29)14-2-13-35-15-9-26(10-16-35)23-25-3-5-28(6-4-25)36-19-21-42-22-20-36/h3-8,24,26-27H,2,9-23H2,1H3

InChIKey

UXJPFVCKHGRRKN-UHFFFAOYSA-N

Compound name

N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-morpholin-4-ylphenyl)methyl]piperidin-1-yl]propyl]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]+	651.25331	248.2
[M+Na]+	673.23525	246.4
[M-H]-	649.23875	256.8
[M+NH4]+	668.27985	243.9
[M+K]+	689.20919	241.5
[M+H-H2O]+	633.24329	234.6
[M+HCOO]-	695.24423	239.0
[M+CH3COO]-	709.25988	265.0
[M+Na-2H]-	671.22070	241.3
[M]+	650.24548	245.8
[M]-	650.24658	245.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.25331

248.2

[M+Na]+

673.23525

246.4

[M-H]-

649.23875

256.8

[M+NH4]+

668.27985

243.9

[M+K]+

689.20919

241.5

[M+H-H2O]+

633.24329

234.6

[M+HCOO]-

695.24423

239.0

[M+CH3COO]-

709.25988

265.0

[M+Na-2H]-

671.22070

241.3

[M]+

650.24548

245.8

[M]-

650.24658

245.8

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

Schembl4775053

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe