CID 3701682

2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

Structural Information

Molecular Formula
C26H26N4O4
SMILES
CCOC1=CC=C(C=C1)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=CC(=CC=C4)[N+](=O)[O-])N)C#N
InChI
InChI=1S/C26H26N4O4/c1-4-34-19-10-8-16(9-11-19)23-20(15-27)25(28)29(17-6-5-7-18(12-17)30(32)33)21-13-26(2,3)14-22(31)24(21)23/h5-12,23H,4,13-14,28H2,1-3H3
InChIKey
BGAHFSOZGAHKCU-UHFFFAOYSA-N
Compound name
2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.1954 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.20268 210.7
[M+Na]+ 481.18462 224.3
[M+NH4]+ 476.22922 214.7
[M+K]+ 497.15856 213.9
[M-H]- 457.18812 210.3
[M+Na-2H]- 479.17007 214.7
[M]+ 458.19485 211.8
[M]- 458.19595 211.8
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.