CID 3021448

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

Structural Information

Molecular Formula
C27H30N2O7
SMILES
CCOC1=CC=CC=C1N2C(=C(C(C(=C2C)C(=O)OCC)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCC)C
InChI
InChI=1S/C27H30N2O7/c1-6-34-22-15-10-9-14-21(22)28-17(4)23(26(30)35-7-2)25(24(18(28)5)27(31)36-8-3)19-12-11-13-20(16-19)29(32)33/h9-16,25H,6-8H2,1-5H3
InChIKey
RAPBWVAVONLHDH-UHFFFAOYSA-N
Compound name
diethyl 1-(2-ethoxyphenyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.2053 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.21258 221.2
[M+Na]+ 517.19452 225.1
[M-H]- 493.19802 229.3
[M+NH4]+ 512.23912 225.5
[M+K]+ 533.16846 218.2
[M+H-H2O]+ 477.20256 213.9
[M+HCOO]- 539.20350 239.2
[M+CH3COO]- 553.21915 238.3
[M+Na-2H]- 515.17997 219.1
[M]+ 494.20475 226.2
[M]- 494.20585 226.2
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.