PubChemLite - Chembl437494 (C28H34Cl2FN3O2S)

Structural Information

Molecular Formula

SMILES

CC(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(CC2)SC3=CC=C(C=C3)F)C4=CC(=C(C=C4)Cl)Cl

InChI

InChI=1S/C28H34Cl2FN3O2S/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)37-24-6-3-22(31)4-7-24/h3-8,19,21,25H,2,9-18H2,1H3

InChIKey

CWCAJAZCCFEQBH-UHFFFAOYSA-N

Compound name

1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluorophenyl)sulfanylpiperidin-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]+	566.18058	228.9
[M+Na]+	588.16252	230.4
[M-H]-	564.16602	235.4
[M+NH4]+	583.20712	231.8
[M+K]+	604.13646	222.9
[M+H-H2O]+	548.17056	216.8
[M+HCOO]-	610.17150	225.0
[M+CH3COO]-	624.18715	252.2
[M+Na-2H]-	586.14797	220.4
[M]+	565.17275	228.1
[M]-	565.17385	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.18058

228.9

[M+Na]+

588.16252

230.4

[M-H]-

564.16602

235.4

[M+NH4]+

583.20712

231.8

[M+K]+

604.13646

222.9

[M+H-H2O]+

548.17056

216.8

[M+HCOO]-

610.17150

225.0

[M+CH3COO]-

624.18715

252.2

[M+Na-2H]-

586.14797

220.4

[M]+

565.17275

228.1

[M]-

565.17385

228.1

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

Chembl437494

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe