PubChemLite - Schembl4777213 (C29H37ClFN3O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H37ClFN3O2/c1-22(35)33-18-12-25(13-19-33)29(36)34(28-5-2-4-26(30)21-28)15-3-14-32-16-10-24(11-17-32)20-23-6-8-27(31)9-7-23/h2,4-9,21,24-25H,3,10-20H2,1H3

InChIKey

KDTDKBOHHYRQTN-UHFFFAOYSA-N

Compound name

1-acetyl-N-(3-chlorophenyl)-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]+	514.26314	227.5
[M+Na]+	536.24508	227.2
[M-H]-	512.24858	233.9
[M+NH4]+	531.28968	230.5
[M+K]+	552.21902	220.2
[M+H-H2O]+	496.25312	213.0
[M+HCOO]-	558.25406	232.3
[M+CH3COO]-	572.26971	247.5
[M+Na-2H]-	534.23053	220.2
[M]+	513.25531	222.2
[M]-	513.25641	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.26314

227.5

[M+Na]+

536.24508

227.2

[M-H]-

512.24858

233.9

[M+NH4]+

531.28968

230.5

[M+K]+

552.21902

220.2

[M+H-H2O]+

496.25312

213.0

[M+HCOO]-

558.25406

232.3

[M+CH3COO]-

572.26971

247.5

[M+Na-2H]-

534.23053

220.2

[M]+

513.25531

222.2

[M]-

513.25641

222.2

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

Schembl4777213

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe