PubChemLite - Chembl2282500 (C33H43N3O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H43N3O3S/c1-3-22-36(33(37)26-28-13-7-4-8-14-28)31-20-24-35(25-21-31)23-19-30(29-15-9-5-10-16-29)27-34(2)40(38,39)32-17-11-6-12-18-32/h4-18,30-31H,3,19-27H2,1-2H3

InChIKey

LQKUTPDIDRQGMQ-UHFFFAOYSA-N

Compound name

N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-2-phenyl-N-propylacetamide

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]+	562.30978	236.1
[M+Na]+	584.29172	233.1
[M-H]-	560.29522	246.0
[M+NH4]+	579.33632	237.7
[M+K]+	600.26566	228.6
[M+H-H2O]+	544.29976	222.8
[M+HCOO]-	606.30070	246.3
[M+CH3COO]-	620.31635	259.3
[M+Na-2H]-	582.27717	233.6
[M]+	561.30195	236.2
[M]-	561.30305	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.30978

236.1

[M+Na]+

584.29172

233.1

[M-H]-

560.29522

246.0

[M+NH4]+

579.33632

237.7

[M+K]+

600.26566

228.6

[M+H-H2O]+

544.29976

222.8

[M+HCOO]-

606.30070

246.3

[M+CH3COO]-

620.31635

259.3

[M+Na-2H]-

582.27717

233.6

[M]+

561.30195

236.2

[M]-

561.30305

236.2

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

Chembl2282500

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe