CID 1286952

3,5-pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-1-phenyl-, diethyl ester

Structural Information

Molecular Formula
C25H26N2O6
SMILES
CCOC(=O)C1=C(N(C(=C(C1C2=CC=CC=C2[N+](=O)[O-])C(=O)OCC)C)C3=CC=CC=C3)C
InChI
InChI=1S/C25H26N2O6/c1-5-32-24(28)21-16(3)26(18-12-8-7-9-13-18)17(4)22(25(29)33-6-2)23(21)19-14-10-11-15-20(19)27(30)31/h7-15,23H,5-6H2,1-4H3
InChIKey
MTKLMJLNIUWUMQ-UHFFFAOYSA-N
Compound name
diethyl 2,6-dimethyl-4-(2-nitrophenyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.17908 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.18636 209.5
[M+Na]+ 473.16830 213.9
[M-H]- 449.17180 217.8
[M+NH4]+ 468.21290 215.6
[M+K]+ 489.14224 206.4
[M+H-H2O]+ 433.17634 202.7
[M+HCOO]- 495.17728 228.3
[M+CH3COO]- 509.19293 229.1
[M+Na-2H]- 471.15375 208.8
[M]+ 450.17853 212.2
[M]- 450.17963 212.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.