PubChemLite - Chembl207190 (C28H36Cl2FN3O3S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(CC2)CC3=CC=C(C=C3)F)C4=CC(=C(C=C4)Cl)Cl

InChI

InChI=1S/C28H36Cl2FN3O3S/c1-38(36,37)33-17-11-23(12-18-33)28(35)34(25-7-8-26(29)27(30)20-25)14-2-13-32-15-9-22(10-16-32)19-21-3-5-24(31)6-4-21/h3-8,20,22-23H,2,9-19H2,1H3

InChIKey

CVFWQCMVAKICGX-UHFFFAOYSA-N

Compound name

N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide

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]+	584.19112	233.0
[M+Na]+	606.17306	234.9
[M-H]-	582.17656	239.7
[M+NH4]+	601.21766	235.0
[M+K]+	622.14700	227.8
[M+H-H2O]+	566.18110	220.9
[M+HCOO]-	628.18204	228.8
[M+CH3COO]-	642.19769	254.1
[M+Na-2H]-	604.15851	226.8
[M]+	583.18329	232.9
[M]-	583.18439	232.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.19112

233.0

[M+Na]+

606.17306

234.9

[M-H]-

582.17656

239.7

[M+NH4]+

601.21766

235.0

[M+K]+

622.14700

227.8

[M+H-H2O]+

566.18110

220.9

[M+HCOO]-

628.18204

228.8

[M+CH3COO]-

642.19769

254.1

[M+Na-2H]-

604.15851

226.8

[M]+

583.18329

232.9

[M]-

583.18439

232.9

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

Chembl207190

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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