PubChemLite - Schembl4775255 (C32H43ClFN3O2)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C=C(C=C1)N(CCCN2CCC(CC2)CC3=CC=C(C=C3)F)C(=O)C4CCN(CC4)C(=O)C)Cl

InChI

InChI=1S/C32H43ClFN3O2/c1-23(2)30-10-9-29(22-31(30)33)37(32(39)27-13-19-36(20-14-27)24(3)38)16-4-15-35-17-11-26(12-18-35)21-25-5-7-28(34)8-6-25/h5-10,22-23,26-27H,4,11-21H2,1-3H3

InChIKey

DRQQICLHVAHUHW-UHFFFAOYSA-N

Compound name

1-acetyl-N-(3-chloro-4-propan-2-ylphenyl)-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]+	556.31008	239.1
[M+Na]+	578.29202	238.1
[M-H]-	554.29552	245.4
[M+NH4]+	573.33662	240.6
[M+K]+	594.26596	231.3
[M+H-H2O]+	538.30006	224.8
[M+HCOO]-	600.30100	242.0
[M+CH3COO]-	614.31665	258.1
[M+Na-2H]-	576.27747	228.7
[M]+	555.30225	234.8
[M]-	555.30335	234.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.31008

239.1

[M+Na]+

578.29202

238.1

[M-H]-

554.29552

245.4

[M+NH4]+

573.33662

240.6

[M+K]+

594.26596

231.3

[M+H-H2O]+

538.30006

224.8

[M+HCOO]-

600.30100

242.0

[M+CH3COO]-

614.31665

258.1

[M+Na-2H]-

576.27747

228.7

[M]+

555.30225

234.8

[M]-

555.30335

234.8

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

Schembl4775255

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe