Chembl1951900 (C31H45N3O3S)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)CCC(C2=CC=CC=C2)N3CCC(CC3)C)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C

InChI

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

InChIKey

ZZWCWEGNNCVDPY-UHFFFAOYSA-N

Compound name

N-ethyl-N-[1-[3-(4-methylpiperidin-1-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]+	540.325476	230.7
[M+Na]+	562.307418	228.3
[M-H]-	538.310924	238.1
[M+NH4]+	557.352023	232.2
[M+K]+	578.281358	223.1
[M+H-H2O]+	522.315460	218.1
[M+HCOO]-	584.316401	234.8
[M+CH3COO]-	598.332051	252.0
[M+Na-2H]-	560.292866	225.0
[M]+	539.31765142	227.0
[M]-	539.31874858	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.325476

230.7

[M+Na]+

562.307418

228.3

[M-H]-

538.310924

238.1

[M+NH4]+

557.352023

232.2

[M+K]+

578.281358

223.1

[M+H-H2O]+

522.315460

218.1

[M+HCOO]-

584.316401

234.8

[M+CH3COO]-

598.332051

252.0

[M+Na-2H]-

560.292866

225.0

[M]+

539.31765142

227.0

[M]-

539.31874858

227.0

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

Chembl1951900

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe