PubChemLite - Chembl422837 (C30H29Cl2N3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H29Cl2N3O5/c1-16-25(29(36)34-21-10-6-19(31)7-11-21)27(18-14-23(38-3)28(40-5)24(15-18)39-4)26(17(2)33-16)30(37)35-22-12-8-20(32)9-13-22/h6-15,27,33H,1-5H3,(H,34,36)(H,35,37)

InChIKey

LKJDIMISNNCDRO-UHFFFAOYSA-N

Compound name

3-N,5-N-bis(4-chlorophenyl)-2,6-dimethyl-4-(3,4,5-trimethoxyphenyl)-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]+	582.15572	238.0
[M+Na]+	604.13766	244.7
[M-H]-	580.14116	247.7
[M+NH4]+	599.18226	240.4
[M+K]+	620.11160	238.7
[M+H-H2O]+	564.14570	226.9
[M+HCOO]-	626.14664	246.7
[M+CH3COO]-	640.16229	259.8
[M+Na-2H]-	602.12311	233.2
[M]+	581.14789	245.4
[M]-	581.14899	245.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.15572

238.0

[M+Na]+

604.13766

244.7

[M-H]-

580.14116

247.7

[M+NH4]+

599.18226

240.4

[M+K]+

620.11160

238.7

[M+H-H2O]+

564.14570

226.9

[M+HCOO]-

626.14664

246.7

[M+CH3COO]-

640.16229

259.8

[M+Na-2H]-

602.12311

233.2

[M]+

581.14789

245.4

[M]-

581.14899

245.4

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

Chembl422837

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe