PubChemLite - Chembl1951892 (C30H44N4O3S)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)CCC(C2=CC=CC=C2)N3CCN(CC3)C)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C

InChI

InChI=1S/C30H44N4O3S/c1-4-34(30(35)24-25-10-12-28(13-11-25)38(3,36)37)27-14-17-32(18-15-27)19-16-29(26-8-6-5-7-9-26)33-22-20-31(2)21-23-33/h5-13,27,29H,4,14-24H2,1-3H3

InChIKey

JVEDYEAHCZWSNS-UHFFFAOYSA-N

Compound name

N-ethyl-N-[1-[3-(4-methylpiperazin-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]+	541.32068	230.1
[M+Na]+	563.30262	228.1
[M-H]-	539.30612	236.4
[M+NH4]+	558.34722	230.1
[M+K]+	579.27656	222.8
[M+H-H2O]+	523.31066	217.0
[M+HCOO]-	585.31160	233.2
[M+CH3COO]-	599.32725	251.7
[M+Na-2H]-	561.28807	225.1
[M]+	540.31285	226.5
[M]-	540.31395	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.32068

230.1

[M+Na]+

563.30262

228.1

[M-H]-

539.30612

236.4

[M+NH4]+

558.34722

230.1

[M+K]+

579.27656

222.8

[M+H-H2O]+

523.31066

217.0

[M+HCOO]-

585.31160

233.2

[M+CH3COO]-

599.32725

251.7

[M+Na-2H]-

561.28807

225.1

[M]+

540.31285

226.5

[M]-

540.31395

226.5

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

Chembl1951892

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe