PubChemLite - Schembl4768586 (C28H38Cl2N4O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H38Cl2N4O3S/c1-38(36,37)33-17-11-23(12-18-33)28(35)34(25-7-8-26(29)27(30)20-25)14-2-13-32-15-9-22(10-16-32)19-21-3-5-24(31)6-4-21/h3-8,20,22-23H,2,9-19,31H2,1H3

InChIKey

DSASXHCVYQJPHZ-UHFFFAOYSA-N

Compound name

N-[3-[4-[(4-aminophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-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]+	581.21144	233.6
[M+Na]+	603.19338	234.7
[M-H]-	579.19688	241.2
[M+NH4]+	598.23798	235.3
[M+K]+	619.16732	227.8
[M+H-H2O]+	563.20142	222.8
[M+HCOO]-	625.20236	230.9
[M+CH3COO]-	639.21801	256.3
[M+Na-2H]-	601.17883	228.2
[M]+	580.20361	233.1
[M]-	580.20471	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.21144

233.6

[M+Na]+

603.19338

234.7

[M-H]-

579.19688

241.2

[M+NH4]+

598.23798

235.3

[M+K]+

619.16732

227.8

[M+H-H2O]+

563.20142

222.8

[M+HCOO]-

625.20236

230.9

[M+CH3COO]-

639.21801

256.3

[M+Na-2H]-

601.17883

228.2

[M]+

580.20361

233.1

[M]-

580.20471

233.1

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

Schembl4768586

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe