PubChemLite - Nsc636092 (C29H30N4O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H30N4O2/c1-19-25(28(34)31-22-11-7-5-8-12-22)27(21-15-17-24(18-16-21)33(3)4)26(20(2)30-19)29(35)32-23-13-9-6-10-14-23/h5-18,27,30H,1-4H3,(H,31,34)(H,32,35)

InChIKey

ZJXLSQWDLZPNFM-UHFFFAOYSA-N

Compound name

4-[4-(dimethylamino)phenyl]-2,6-dimethyl-3-N,5-N-diphenyl-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]+	467.24416	216.7
[M+Na]+	489.22610	219.3
[M-H]-	465.22960	227.3
[M+NH4]+	484.27070	221.5
[M+K]+	505.20004	213.6
[M+H-H2O]+	449.23414	204.1
[M+HCOO]-	511.23508	236.1
[M+CH3COO]-	525.25073	246.8
[M+Na-2H]-	487.21155	215.7
[M]+	466.23633	214.0
[M]-	466.23743	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.24416

216.7

[M+Na]+

489.22610

219.3

[M-H]-

465.22960

227.3

[M+NH4]+

484.27070

221.5

[M+K]+

505.20004

213.6

[M+H-H2O]+

449.23414

204.1

[M+HCOO]-

511.23508

236.1

[M+CH3COO]-

525.25073

246.8

[M+Na-2H]-

487.21155

215.7

[M]+

466.23633

214.0

[M]-

466.23743

214.0

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

Nsc636092

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe