CID 3055354

72284-54-9

Structural Information

Molecular Formula
C26H28N2O6
SMILES
CCOC(=O)C1=C(N(C(=C(C1C2=CC=CC=C2[N+](=O)[O-])C(=O)OCC)C)CC3=CC=CC=C3)C
InChI
InChI=1S/C26H28N2O6/c1-5-33-25(29)22-17(3)27(16-19-12-8-7-9-13-19)18(4)23(26(30)34-6-2)24(22)20-14-10-11-15-21(20)28(31)32/h7-15,24H,5-6,16H2,1-4H3
InChIKey
CPMWKRLSVXKCBU-UHFFFAOYSA-N
Compound name
diethyl 1-benzyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.19473 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.20201 211.7
[M+Na]+ 487.18395 225.8
[M+NH4]+ 482.22855 216.1
[M+K]+ 503.15789 221.7
[M-H]- 463.18745 217.1
[M+Na-2H]- 485.16940 217.8
[M]+ 464.19418 215.0
[M]- 464.19528 215.0
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.