PubChemLite - Chembl358573 (C28H25Cl2N3O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)NC2=CC=CC=C2Cl)C3=CC=C(C=C3)SC)C(=O)NC4=CC=CC=C4Cl

InChI

InChI=1S/C28H25Cl2N3O2S/c1-16-24(27(34)32-22-10-6-4-8-20(22)29)26(18-12-14-19(36-3)15-13-18)25(17(2)31-16)28(35)33-23-11-7-5-9-21(23)30/h4-15,26,31H,1-3H3,(H,32,34)(H,33,35)

InChIKey

TYSXODLVMUCNOQ-UHFFFAOYSA-N

Compound name

3-N,5-N-bis(2-chlorophenyl)-2,6-dimethyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyridine-3,5-dicarboxamide

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]+	538.11171	224.3
[M+Na]+	560.09365	231.1
[M-H]-	536.09715	233.5
[M+NH4]+	555.13825	229.1
[M+K]+	576.06759	221.5
[M+H-H2O]+	520.10169	214.9
[M+HCOO]-	582.10263	228.7
[M+CH3COO]-	596.11828	230.4
[M+Na-2H]-	558.07910	220.5
[M]+	537.10388	228.4
[M]-	537.10498	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.11171

224.3

[M+Na]+

560.09365

231.1

[M-H]-

536.09715

233.5

[M+NH4]+

555.13825

229.1

[M+K]+

576.06759

221.5

[M+H-H2O]+

520.10169

214.9

[M+HCOO]-

582.10263

228.7

[M+CH3COO]-

596.11828

230.4

[M+Na-2H]-

558.07910

220.5

[M]+

537.10388

228.4

[M]-

537.10498

228.4

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

Chembl358573

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe