PubChemLite - Chembl434895 (C28H25Cl2N3O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)NC2=CC=C(C=C2)Cl)C3=C(C=C(C=C3)OC)O)C(=O)NC4=CC=C(C=C4)Cl

InChI

InChI=1S/C28H25Cl2N3O4/c1-15-24(27(35)32-19-8-4-17(29)5-9-19)26(22-13-12-21(37-3)14-23(22)34)25(16(2)31-15)28(36)33-20-10-6-18(30)7-11-20/h4-14,26,31,34H,1-3H3,(H,32,35)(H,33,36)

InChIKey

QWTHMHJTHLSABU-UHFFFAOYSA-N

Compound name

3-N,5-N-bis(4-chlorophenyl)-4-(2-hydroxy-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]+	538.12948	226.4
[M+Na]+	560.11142	233.2
[M-H]-	536.11492	234.9
[M+NH4]+	555.15602	229.9
[M+K]+	576.08536	225.7
[M+H-H2O]+	520.11946	216.3
[M+HCOO]-	582.12040	234.4
[M+CH3COO]-	596.13605	248.8
[M+Na-2H]-	558.09687	222.8
[M]+	537.12165	229.9
[M]-	537.12275	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.12948

226.4

[M+Na]+

560.11142

233.2

[M-H]-

536.11492

234.9

[M+NH4]+

555.15602

229.9

[M+K]+

576.08536

225.7

[M+H-H2O]+

520.11946

216.3

[M+HCOO]-

582.12040

234.4

[M+CH3COO]-

596.13605

248.8

[M+Na-2H]-

558.09687

222.8

[M]+

537.12165

229.9

[M]-

537.12275

229.9

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

Chembl434895

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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