PubChemLite - Chembl205539 (C28H34Cl2FN3O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H34Cl2FN3O4S/c1-20(35)33-17-9-21(10-18-33)28(36)34(23-5-8-26(29)27(30)19-23)14-2-13-32-15-11-25(12-16-32)39(37,38)24-6-3-22(31)4-7-24/h3-8,19,21,25H,2,9-18H2,1H3

InChIKey

BQOSWZIEUSNZDS-UHFFFAOYSA-N

Compound name

1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propyl]piperidine-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]+	598.17038	232.6
[M+Na]+	620.15232	234.3
[M-H]-	596.15582	239.6
[M+NH4]+	615.19692	234.0
[M+K]+	636.12626	228.1
[M+H-H2O]+	580.16036	221.1
[M+HCOO]-	642.16130	228.0
[M+CH3COO]-	656.17695	255.8
[M+Na-2H]-	618.13777	226.3
[M]+	597.16255	232.9
[M]-	597.16365	232.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.17038

232.6

[M+Na]+

620.15232

234.3

[M-H]-

596.15582

239.6

[M+NH4]+

615.19692

234.0

[M+K]+

636.12626

228.1

[M+H-H2O]+

580.16036

221.1

[M+HCOO]-

642.16130

228.0

[M+CH3COO]-

656.17695

255.8

[M+Na-2H]-

618.13777

226.3

[M]+

597.16255

232.9

[M]-

597.16365

232.9

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

Chembl205539

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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