PubChemLite - Chembl445836 (C32H42N4O3S)

Structural Information

Molecular Formula

SMILES

CCCN(C1CCN(CC1)CCC(CN(C)S(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4

InChI

InChI=1S/C32H42N4O3S/c1-3-22-36(32(37)33-29-15-9-5-10-16-29)30-20-24-35(25-21-30)23-19-28(27-13-7-4-8-14-27)26-34(2)40(38,39)31-17-11-6-12-18-31/h4-18,28,30H,3,19-26H2,1-2H3,(H,33,37)

InChIKey

CUXOTFRTNXVNGO-UHFFFAOYSA-N

Compound name

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

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]+	563.30508	233.5
[M+Na]+	585.28702	230.1
[M-H]-	561.29052	243.5
[M+NH4]+	580.33162	234.9
[M+K]+	601.26096	226.0
[M+H-H2O]+	545.29506	220.3
[M+HCOO]-	607.29600	245.1
[M+CH3COO]-	621.31165	261.0
[M+Na-2H]-	583.27247	232.7
[M]+	562.29725	232.6
[M]-	562.29835	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.30508

233.5

[M+Na]+

585.28702

230.1

[M-H]-

561.29052

243.5

[M+NH4]+

580.33162

234.9

[M+K]+

601.26096

226.0

[M+H-H2O]+

545.29506

220.3

[M+HCOO]-

607.29600

245.1

[M+CH3COO]-

621.31165

261.0

[M+Na-2H]-

583.27247

232.7

[M]+

562.29725

232.6

[M]-

562.29835

232.6

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

Chembl445836

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe