CID 129011841

3-pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-(1-((2-ethoxy-2-oxoethoxy)imino)ethyl)-4-(3-nitrophenyl)-, methyl ester

Structural Information

Molecular Formula
C21H25N3O7
SMILES
CCOC(=O)CO/N=C/CC1C(C(=C(N=C1C)C)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C21H25N3O7/c1-5-30-18(25)12-31-22-10-9-17-13(2)23-14(3)19(21(26)29-4)20(17)15-7-6-8-16(11-15)24(27)28/h6-8,10-11,17,20H,5,9,12H2,1-4H3/b22-10+
InChIKey
GNBLPQBYBHRPBZ-LSHDLFTRSA-N
Compound name
methyl 3-[(2E)-2-(2-ethoxy-2-oxoethoxy)iminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.16925 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.17653 199.6
[M+Na]+ 454.15847 210.3
[M+NH4]+ 449.20307 202.6
[M+K]+ 470.13241 208.3
[M-H]- 430.16197 202.1
[M+Na-2H]- 452.14392 202.9
[M]+ 431.16870 201.3
[M]- 431.16980 201.3
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.