PubChemLite - Nsc618549 (C29H27Cl2N3O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)NC2=CC=CC=C2OC)C3=C(C=C(C=C3)Cl)Cl)C(=O)NC4=CC=CC=C4OC

InChI

InChI=1S/C29H27Cl2N3O4/c1-16-25(28(35)33-21-9-5-7-11-23(21)37-3)27(19-14-13-18(30)15-20(19)31)26(17(2)32-16)29(36)34-22-10-6-8-12-24(22)38-4/h5-15,27,32H,1-4H3,(H,33,35)(H,34,36)

InChIKey

FTLKXUMVLCNKNS-UHFFFAOYSA-N

Compound name

4-(2,4-dichlorophenyl)-3-N,5-N-bis(2-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]+	552.14518	231.4
[M+Na]+	574.12712	238.1
[M-H]-	550.13062	240.9
[M+NH4]+	569.17172	234.9
[M+K]+	590.10106	231.0
[M+H-H2O]+	534.13516	220.5
[M+HCOO]-	596.13610	240.3
[M+CH3COO]-	610.15175	253.4
[M+Na-2H]-	572.11257	227.5
[M]+	551.13735	236.7
[M]-	551.13845	236.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.14518

231.4

[M+Na]+

574.12712

238.1

[M-H]-

550.13062

240.9

[M+NH4]+

569.17172

234.9

[M+K]+

590.10106

231.0

[M+H-H2O]+

534.13516

220.5

[M+HCOO]-

596.13610

240.3

[M+CH3COO]-

610.15175

253.4

[M+Na-2H]-

572.11257

227.5

[M]+

551.13735

236.7

[M]-

551.13845

236.7

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

Nsc618549

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe