PubChemLite - Chembl309922 (C30H38N4O3S)

Structural Information

Molecular Formula

SMILES

CN(CC(CCN1CCC(CC1)NC(=O)NCC2=CC=CC=C2)C3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C30H38N4O3S/c1-33(38(36,37)29-15-9-4-10-16-29)24-27(26-13-7-3-8-14-26)17-20-34-21-18-28(19-22-34)32-30(35)31-23-25-11-5-2-6-12-25/h2-16,27-28H,17-24H2,1H3,(H2,31,32,35)

InChIKey

AARBZINJGYTIMT-UHFFFAOYSA-N

Compound name

1-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-3-benzylurea

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]+	535.27378	224.6
[M+Na]+	557.25572	222.1
[M-H]-	533.25922	233.6
[M+NH4]+	552.30032	226.6
[M+K]+	573.22966	216.9
[M+H-H2O]+	517.26376	212.0
[M+HCOO]-	579.26470	236.5
[M+CH3COO]-	593.28035	252.5
[M+Na-2H]-	555.24117	225.4
[M]+	534.26595	221.9
[M]-	534.26705	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.27378

224.6

[M+Na]+

557.25572

222.1

[M-H]-

533.25922

233.6

[M+NH4]+

552.30032

226.6

[M+K]+

573.22966

216.9

[M+H-H2O]+

517.26376

212.0

[M+HCOO]-

579.26470

236.5

[M+CH3COO]-

593.28035

252.5

[M+Na-2H]-

555.24117

225.4

[M]+

534.26595

221.9

[M]-

534.26705

221.9

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

Chembl309922

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe