PubChemLite - Chembl198150 (C32H40N2O5S2)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)CCC(C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)C)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C

InChI

InChI=1S/C32H40N2O5S2/c1-4-34(32(35)24-25-10-14-29(15-11-25)40(2,36)37)28-18-21-33(22-19-28)23-20-31(26-8-6-5-7-9-26)27-12-16-30(17-13-27)41(3,38)39/h5-17,28,31H,4,18-24H2,1-3H3

InChIKey

COHWEVSELQDEED-UHFFFAOYSA-N

Compound name

N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[3-(4-methylsulfonylphenyl)-3-phenylpropyl]piperidin-4-yl]acetamide

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]+	597.24513	239.4
[M+Na]+	619.22707	239.2
[M-H]-	595.23057	248.3
[M+NH4]+	614.27167	240.0
[M+K]+	635.20101	233.7
[M+H-H2O]+	579.23511	228.1
[M+HCOO]-	641.23605	242.8
[M+CH3COO]-	655.25170	257.5
[M+Na-2H]-	617.21252	238.1
[M]+	596.23730	241.2
[M]-	596.23840	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.24513

239.4

[M+Na]+

619.22707

239.2

[M-H]-

595.23057

248.3

[M+NH4]+

614.27167

240.0

[M+K]+

635.20101

233.7

[M+H-H2O]+

579.23511

228.1

[M+HCOO]-

641.23605

242.8

[M+CH3COO]-

655.25170

257.5

[M+Na-2H]-

617.21252

238.1

[M]+

596.23730

241.2

[M]-

596.23840

241.2

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

Chembl198150

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe