CID 463621

4-(2,4-dichlorophenyl)-2,6-dimethyl-n3,n5-bis(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide

Structural Information

Molecular Formula
C27H21Cl2N5O6
SMILES
CC1=C(C(C(=C(N1)C)C(=O)NC2=CC(=CC=C2)[N+](=O)[O-])C3=C(C=C(C=C3)Cl)Cl)C(=O)NC4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C27H21Cl2N5O6/c1-14-23(26(35)31-17-5-3-7-19(12-17)33(37)38)25(21-10-9-16(28)11-22(21)29)24(15(2)30-14)27(36)32-18-6-4-8-20(13-18)34(39)40/h3-13,25,30H,1-2H3,(H,31,35)(H,32,36)
InChIKey
QPNQPXCEBMTLSQ-UHFFFAOYSA-N
Compound name
4-(2,4-dichlorophenyl)-2,6-dimethyl-3-N,5-N-bis(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

581.0869 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.09418 235.2
[M+Na]+ 604.07612 235.5
[M-H]- 580.07962 242.8
[M+NH4]+ 599.12072 234.1
[M+K]+ 620.05006 222.1
[M+H-H2O]+ 564.08416 232.8
[M+HCOO]- 626.08510 244.8
[M+CH3COO]- 640.10075 244.2
[M+Na-2H]- 602.06157 236.1
[M]+ 581.08635 233.7
[M]- 581.08745 233.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.