PubChemLite - Chembl2282502 (C34H45N3O3S)

Structural Information

Molecular Formula

SMILES

CCCN(C1CCN(CC1)CCC(CN(C)S(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)CCC4=CC=CC=C4

InChI

InChI=1S/C34H45N3O3S/c1-3-24-37(34(38)20-19-29-13-7-4-8-14-29)32-22-26-36(27-23-32)25-21-31(30-15-9-5-10-16-30)28-35(2)41(39,40)33-17-11-6-12-18-33/h4-18,31-32H,3,19-28H2,1-2H3

InChIKey

YGMVKHHAYZQLBJ-UHFFFAOYSA-N

Compound name

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

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]+	576.32548	240.1
[M+Na]+	598.30742	236.6
[M-H]-	574.31092	249.7
[M+NH4]+	593.35202	241.1
[M+K]+	614.28136	231.9
[M+H-H2O]+	558.31546	226.6
[M+HCOO]-	620.31640	249.9
[M+CH3COO]-	634.33205	262.0
[M+Na-2H]-	596.29287	237.1
[M]+	575.31765	240.4
[M]-	575.31875	240.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.32548

240.1

[M+Na]+

598.30742

236.6

[M-H]-

574.31092

249.7

[M+NH4]+

593.35202

241.1

[M+K]+

614.28136

231.9

[M+H-H2O]+

558.31546

226.6

[M+HCOO]-

620.31640

249.9

[M+CH3COO]-

634.33205

262.0

[M+Na-2H]-

596.29287

237.1

[M]+

575.31765

240.4

[M]-

575.31875

240.4

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

Chembl2282502

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe