PubChemLite - Chembl1951902 (C32H45N3O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H45N3O4S/c1-4-35(32(37)24-26-10-12-30(13-11-26)40(3,38)39)29-16-19-33(20-17-29)21-18-31(28-8-6-5-7-9-28)34-22-14-27(15-23-34)25(2)36/h5-13,27,29,31H,4,14-24H2,1-3H3

InChIKey

KIBDJJXRHBWQSZ-UHFFFAOYSA-N

Compound name

N-[1-[3-(4-acetylpiperidin-1-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-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]+	568.32033	235.1
[M+Na]+	590.30227	231.8
[M-H]-	566.30577	242.3
[M+NH4]+	585.34687	235.1
[M+K]+	606.27621	227.4
[M+H-H2O]+	550.31031	222.7
[M+HCOO]-	612.31125	238.2
[M+CH3COO]-	626.32690	257.1
[M+Na-2H]-	588.28772	228.7
[M]+	567.31250	231.9
[M]-	567.31360	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.32033

235.1

[M+Na]+

590.30227

231.8

[M-H]-

566.30577

242.3

[M+NH4]+

585.34687

235.1

[M+K]+

606.27621

227.4

[M+H-H2O]+

550.31031

222.7

[M+HCOO]-

612.31125

238.2

[M+CH3COO]-

626.32690

257.1

[M+Na-2H]-

588.28772

228.7

[M]+

567.31250

231.9

[M]-

567.31360

231.9

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

Chembl1951902

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe