PubChemLite - Chembl79530 (C33H44N4O3S)

Structural Information

Molecular Formula

SMILES

CCCN(C1CCN(CC1)CCC(CN(C)S(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NCC4=CC=CC=C4

InChI

InChI=1S/C33H44N4O3S/c1-3-22-37(33(38)34-26-28-13-7-4-8-14-28)31-20-24-36(25-21-31)23-19-30(29-15-9-5-10-16-29)27-35(2)41(39,40)32-17-11-6-12-18-32/h4-18,30-31H,3,19-27H2,1-2H3,(H,34,38)

InChIKey

XRRKFLBCLJVILR-UHFFFAOYSA-N

Compound name

1-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-3-benzyl-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]+	577.32068	237.4
[M+Na]+	599.30262	233.6
[M-H]-	575.30612	247.2
[M+NH4]+	594.34722	238.2
[M+K]+	615.27656	229.3
[M+H-H2O]+	559.31066	224.0
[M+HCOO]-	621.31160	248.7
[M+CH3COO]-	635.32725	263.7
[M+Na-2H]-	597.28807	236.2
[M]+	576.31285	236.8
[M]-	576.31395	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.32068

237.4

[M+Na]+

599.30262

233.6

[M-H]-

575.30612

247.2

[M+NH4]+

594.34722

238.2

[M+K]+

615.27656

229.3

[M+H-H2O]+

559.31066

224.0

[M+HCOO]-

621.31160

248.7

[M+CH3COO]-

635.32725

263.7

[M+Na-2H]-

597.28807

236.2

[M]+

576.31285

236.8

[M]-

576.31395

236.8

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

Chembl79530

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe