PubChemLite - Schembl4771566 (C29H39Cl2N3O4S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CC2CCN(CC2)CCCN(C3=CC(=C(C=C3)Cl)Cl)C(=O)C4CCN(CC4)S(=O)(=O)C

InChI

InChI=1S/C29H39Cl2N3O4S/c1-38-26-7-4-22(5-8-26)20-23-10-16-32(17-11-23)14-3-15-34(25-6-9-27(30)28(31)21-25)29(35)24-12-18-33(19-13-24)39(2,36)37/h4-9,21,23-24H,3,10-20H2,1-2H3

InChIKey

KYNBCKZRJFAYMP-UHFFFAOYSA-N

Compound name

N-(3,4-dichlorophenyl)-N-[3-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-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]+	596.21114	236.4
[M+Na]+	618.19308	237.5
[M-H]-	594.19658	244.4
[M+NH4]+	613.23768	238.0
[M+K]+	634.16702	231.6
[M+H-H2O]+	578.20112	225.2
[M+HCOO]-	640.20206	233.2
[M+CH3COO]-	654.21771	256.5
[M+Na-2H]-	616.17853	230.8
[M]+	595.20331	238.9
[M]-	595.20441	238.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.21114

236.4

[M+Na]+

618.19308

237.5

[M-H]-

594.19658

244.4

[M+NH4]+

613.23768

238.0

[M+K]+

634.16702

231.6

[M+H-H2O]+

578.20112

225.2

[M+HCOO]-

640.20206

233.2

[M+CH3COO]-

654.21771

256.5

[M+Na-2H]-

616.17853

230.8

[M]+

595.20331

238.9

[M]-

595.20441

238.9

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

Schembl4771566

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe