PubChemLite - Chembl207447 (C27H35Cl2FN4O5S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(CC2)NS(=O)(=O)C3=CC=C(C=C3)F)C4=CC(=C(C=C4)Cl)Cl

InChI

InChI=1S/C27H35Cl2FN4O5S2/c1-40(36,37)33-17-9-20(10-18-33)27(35)34(23-5-8-25(28)26(29)19-23)14-2-13-32-15-11-22(12-16-32)31-41(38,39)24-6-3-21(30)4-7-24/h3-8,19-20,22,31H,2,9-18H2,1H3

InChIKey

ZROHYZUVGTZBOE-UHFFFAOYSA-N

Compound name

N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)sulfonylamino]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]+	649.14828	236.5
[M+Na]+	671.13022	237.3
[M-H]-	647.13372	243.0
[M+NH4]+	666.17482	235.8
[M+K]+	687.10416	231.1
[M+H-H2O]+	631.13826	226.6
[M+HCOO]-	693.13920	228.6
[M+CH3COO]-	707.15485	262.9
[M+Na-2H]-	669.11567	235.3
[M]+	648.14045	237.4
[M]-	648.14155	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.14828

236.5

[M+Na]+

671.13022

237.3

[M-H]-

647.13372

243.0

[M+NH4]+

666.17482

235.8

[M+K]+

687.10416

231.1

[M+H-H2O]+

631.13826

226.6

[M+HCOO]-

693.13920

228.6

[M+CH3COO]-

707.15485

262.9

[M+Na-2H]-

669.11567

235.3

[M]+

648.14045

237.4

[M]-

648.14155

237.4

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

Chembl207447

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe