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 214.2
[M+Na]+ 487.18395 218.1
[M-H]- 463.18745 222.2
[M+NH4]+ 482.22855 219.7
[M+K]+ 503.15789 210.4
[M+H-H2O]+ 447.19199 207.1
[M+HCOO]- 509.19293 232.6
[M+CH3COO]- 523.20858 232.0
[M+Na-2H]- 485.16940 212.9
[M]+ 464.19418 217.2
[M]- 464.19528 217.2
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

patents stripe