PubChemLite - Chembl207654 (C28H34Cl2FN3O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H34Cl2FN3O3S/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)38(37)24-6-3-22(31)4-7-24/h3-8,19,21,25H,2,9-18H2,1H3

InChIKey

MIEWISRGDFUMGE-UHFFFAOYSA-N

Compound name

1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfinylpiperidin-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]+	582.17548	229.1
[M+Na]+	604.15742	230.3
[M-H]-	580.16092	235.8
[M+NH4]+	599.20202	231.1
[M+K]+	620.13136	223.7
[M+H-H2O]+	564.16546	217.5
[M+HCOO]-	626.16640	224.7
[M+CH3COO]-	640.18205	254.6
[M+Na-2H]-	602.14287	220.3
[M]+	581.16765	228.7
[M]-	581.16875	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.17548

229.1

[M+Na]+

604.15742

230.3

[M-H]-

580.16092

235.8

[M+NH4]+

599.20202

231.1

[M+K]+

620.13136

223.7

[M+H-H2O]+

564.16546

217.5

[M+HCOO]-

626.16640

224.7

[M+CH3COO]-

640.18205

254.6

[M+Na-2H]-

602.14287

220.3

[M]+

581.16765

228.7

[M]-

581.16875

228.7

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

Chembl207654

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe