PubChemLite - Chembl309447 (C34H46N4O3S)

Structural Information

Molecular Formula

SMILES

CCCN(C1CCN(CC1)CCC(CN(C)S(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)N(C)CC4=CC=CC=C4

InChI

InChI=1S/C34H46N4O3S/c1-4-23-38(34(39)35(2)27-29-14-8-5-9-15-29)32-21-25-37(26-22-32)24-20-31(30-16-10-6-11-17-30)28-36(3)42(40,41)33-18-12-7-13-19-33/h5-19,31-32H,4,20-28H2,1-3H3

InChIKey

KAPOEWFIQGCQKJ-UHFFFAOYSA-N

Compound name

1-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-3-benzyl-3-methyl-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]+	591.33632	242.2
[M+Na]+	613.31826	237.9
[M-H]-	589.32176	253.1
[M+NH4]+	608.36286	242.9
[M+K]+	629.29220	234.9
[M+H-H2O]+	573.32630	228.4
[M+HCOO]-	635.32724	253.4
[M+CH3COO]-	649.34289	269.4
[M+Na-2H]-	611.30371	239.8
[M]+	590.32849	243.1
[M]-	590.32959	243.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.33632

242.2

[M+Na]+

613.31826

237.9

[M-H]-

589.32176

253.1

[M+NH4]+

608.36286

242.9

[M+K]+

629.29220

234.9

[M+H-H2O]+

573.32630

228.4

[M+HCOO]-

635.32724

253.4

[M+CH3COO]-

649.34289

269.4

[M+Na-2H]-

611.30371

239.8

[M]+

590.32849

243.1

[M]-

590.32959

243.1

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

Chembl309447

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe