PubChemLite - 333796-43-3 (C32H39ClN4O4S)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1CC2=CC=C(C=C2)S(=O)(=O)N3CCOCC3)CCCN(C4=CC=CC=C4)C(=O)NC5=CC=C(C=C5)Cl

InChI

InChI=1S/C32H39ClN4O4S/c33-28-9-11-29(12-10-28)34-32(38)37(30-5-2-1-3-6-30)18-4-17-35-19-15-27(16-20-35)25-26-7-13-31(14-8-26)42(39,40)36-21-23-41-24-22-36/h1-3,5-14,27H,4,15-25H2,(H,34,38)

InChIKey

OPDQRRYTMMSLES-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)-1-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea

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]+	611.24532	240.6
[M+Na]+	633.22726	239.1
[M-H]-	609.23076	251.5
[M+NH4]+	628.27186	237.9
[M+K]+	649.20120	234.0
[M+H-H2O]+	593.23530	226.9
[M+HCOO]-	655.23624	242.6
[M+CH3COO]-	669.25189	242.9
[M+Na-2H]-	631.21271	239.3
[M]+	610.23749	238.7
[M]-	610.23859	238.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.24532

240.6

[M+Na]+

633.22726

239.1

[M-H]-

609.23076

251.5

[M+NH4]+

628.27186

237.9

[M+K]+

649.20120

234.0

[M+H-H2O]+

593.23530

226.9

[M+HCOO]-

655.23624

242.6

[M+CH3COO]-

669.25189

242.9

[M+Na-2H]-

631.21271

239.3

[M]+

610.23749

238.7

[M]-

610.23859

238.7

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

333796-43-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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