CID 463620

4-(2-chlorophenyl)-2,6-dimethyl-n,n'-bis(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide

Structural Information

Molecular Formula
C27H22ClN5O6
SMILES
CC1=C(C(C(=C(N1)C)C(=O)NC2=CC(=CC=C2)[N+](=O)[O-])C3=CC=CC=C3Cl)C(=O)NC4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C27H22ClN5O6/c1-15-23(26(34)30-17-7-5-9-19(13-17)32(36)37)25(21-11-3-4-12-22(21)28)24(16(2)29-15)27(35)31-18-8-6-10-20(14-18)33(38)39/h3-14,25,29H,1-2H3,(H,30,34)(H,31,35)
InChIKey
CKSLLDAWVLZXMT-UHFFFAOYSA-N
Compound name
4-(2-chlorophenyl)-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

547.12585 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.13313 227.4
[M+Na]+ 570.11507 227.1
[M-H]- 546.11857 235.9
[M+NH4]+ 565.15967 226.8
[M+K]+ 586.08901 213.7
[M+H-H2O]+ 530.12311 223.9
[M+HCOO]- 592.12405 241.8
[M+CH3COO]- 606.13970 239.7
[M+Na-2H]- 568.10052 230.0
[M]+ 547.12530 223.5
[M]- 547.12640 223.5
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.