PubChemLite - Schembl4777108 (C28H38Cl2N4O5S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H38Cl2N4O5S2/c1-40(36,37)33-17-11-23(12-18-33)28(35)34(24-5-8-26(29)27(30)20-24)14-2-13-32-15-9-22(10-16-32)19-21-3-6-25(7-4-21)41(31,38)39/h3-8,20,22-23H,2,9-19H2,1H3,(H2,31,38,39)

InChIKey

AYHLMSDSWYJBJM-UHFFFAOYSA-N

Compound name

N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-sulfamoylphenyl)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]+	645.17338	238.4
[M+Na]+	667.15532	238.8
[M-H]-	643.15882	245.6
[M+NH4]+	662.19992	237.7
[M+K]+	683.12926	232.6
[M+H-H2O]+	627.16336	229.5
[M+HCOO]-	689.16430	230.6
[M+CH3COO]-	703.17995	262.9
[M+Na-2H]-	665.14077	236.5
[M]+	644.16555	239.5
[M]-	644.16665	239.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

645.17338

238.4

[M+Na]+

667.15532

238.8

[M-H]-

643.15882

245.6

[M+NH4]+

662.19992

237.7

[M+K]+

683.12926

232.6

[M+H-H2O]+

627.16336

229.5

[M+HCOO]-

689.16430

230.6

[M+CH3COO]-

703.17995

262.9

[M+Na-2H]-

665.14077

236.5

[M]+

644.16555

239.5

[M]-

644.16665

239.5

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

Schembl4777108

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe