PubChemLite - Chembl207182 (C29H36Cl2FN3O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H36Cl2FN3O2/c1-21(36)34-17-11-24(12-18-34)29(37)35(26-7-8-27(30)28(31)20-26)14-2-13-33-15-9-23(10-16-33)19-22-3-5-25(32)6-4-22/h3-8,20,23-24H,2,9-19H2,1H3

InChIKey

JGUOUIAGQGEANO-UHFFFAOYSA-N

Compound name

1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-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]+	548.22414	231.9
[M+Na]+	570.20608	233.1
[M-H]-	546.20958	238.0
[M+NH4]+	565.25068	234.6
[M+K]+	586.18002	225.5
[M+H-H2O]+	530.21412	218.1
[M+HCOO]-	592.21506	232.0
[M+CH3COO]-	606.23071	252.0
[M+Na-2H]-	568.19153	223.5
[M]+	547.21631	229.0
[M]-	547.21741	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.22414

231.9

[M+Na]+

570.20608

233.1

[M-H]-

546.20958

238.0

[M+NH4]+

565.25068

234.6

[M+K]+

586.18002

225.5

[M+H-H2O]+

530.21412

218.1

[M+HCOO]-

592.21506

232.0

[M+CH3COO]-

606.23071

252.0

[M+Na-2H]-

568.19153

223.5

[M]+

547.21631

229.0

[M]-

547.21741

229.0

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

Chembl207182

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe