PubChemLite - Chembl1951893 (C35H46N4O3S)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)CCC(C2=CC=CC=C2)N3CCN(CC3)C4=CC=CC=C4)C(=O)CC5=CC=C(C=C5)S(=O)(=O)C

InChI

InChI=1S/C35H46N4O3S/c1-3-39(35(40)28-29-14-16-33(17-15-29)43(2,41)42)32-18-21-36(22-19-32)23-20-34(30-10-6-4-7-11-30)38-26-24-37(25-27-38)31-12-8-5-9-13-31/h4-17,32,34H,3,18-28H2,1-2H3

InChIKey

JYULPTUAHQIXEE-UHFFFAOYSA-N

Compound name

N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[3-phenyl-3-(4-phenylpiperazin-1-yl)propyl]piperidin-4-yl]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]+	603.33632	242.8
[M+Na]+	625.31826	239.6
[M-H]-	601.32176	251.2
[M+NH4]+	620.36286	239.4
[M+K]+	641.29220	233.2
[M+H-H2O]+	585.32630	227.9
[M+HCOO]-	647.32724	245.3
[M+CH3COO]-	661.34289	261.6
[M+Na-2H]-	623.30371	238.2
[M]+	602.32849	237.7
[M]-	602.32959	237.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.33632

242.8

[M+Na]+

625.31826

239.6

[M-H]-

601.32176

251.2

[M+NH4]+

620.36286

239.4

[M+K]+

641.29220

233.2

[M+H-H2O]+

585.32630

227.9

[M+HCOO]-

647.32724

245.3

[M+CH3COO]-

661.34289

261.6

[M+Na-2H]-

623.30371

238.2

[M]+

602.32849

237.7

[M]-

602.32959

237.7

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

Chembl1951893

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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