PubChemLite - Chembl144403 (C28H25Cl2N3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H25Cl2N3O3/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

WEWBLWWEOUYIND-UHFFFAOYSA-N

Compound name

3-N,5-N-bis(2-chlorophenyl)-4-(4-methoxyphenyl)-2,6-dimethyl-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]+	522.13458	224.5
[M+Na]+	544.11652	231.2
[M-H]-	520.12002	233.8
[M+NH4]+	539.16112	229.1
[M+K]+	560.09046	223.1
[M+H-H2O]+	504.12456	213.8
[M+HCOO]-	566.12550	233.7
[M+CH3COO]-	580.14115	247.1
[M+Na-2H]-	542.10197	221.6
[M]+	521.12675	227.8
[M]-	521.12785	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.13458

224.5

[M+Na]+

544.11652

231.2

[M-H]-

520.12002

233.8

[M+NH4]+

539.16112

229.1

[M+K]+

560.09046

223.1

[M+H-H2O]+

504.12456

213.8

[M+HCOO]-

566.12550

233.7

[M+CH3COO]-

580.14115

247.1

[M+Na-2H]-

542.10197

221.6

[M]+

521.12675

227.8

[M]-

521.12785

227.8

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

Chembl144403

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe