PubChemLite - Chembl1951903 (C31H45N3O3S)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)CCC(C2CCN(CC2)C)C3=CC=CC=C3)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C

InChI

InChI=1S/C31H45N3O3S/c1-4-34(31(35)24-25-10-12-29(13-11-25)38(3,36)37)28-16-21-33(22-17-28)23-18-30(26-8-6-5-7-9-26)27-14-19-32(2)20-15-27/h5-13,27-28,30H,4,14-24H2,1-3H3

InChIKey

XWKXPLPDTIDFPV-UHFFFAOYSA-N

Compound name

N-ethyl-N-[1-[3-(1-methylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)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]+	540.32548	230.7
[M+Na]+	562.30742	228.3
[M-H]-	538.31092	238.1
[M+NH4]+	557.35202	232.2
[M+K]+	578.28136	223.1
[M+H-H2O]+	522.31546	218.1
[M+HCOO]-	584.31640	234.8
[M+CH3COO]-	598.33205	252.0
[M+Na-2H]-	560.29287	225.0
[M]+	539.31765	227.0
[M]-	539.31875	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.32548

230.7

[M+Na]+

562.30742

228.3

[M-H]-

538.31092

238.1

[M+NH4]+

557.35202

232.2

[M+K]+

578.28136

223.1

[M+H-H2O]+

522.31546

218.1

[M+HCOO]-

584.31640

234.8

[M+CH3COO]-

598.33205

252.0

[M+Na-2H]-

560.29287

225.0

[M]+

539.31765

227.0

[M]-

539.31875

227.0

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

Chembl1951903

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe