CID 3943036

2-amino-4-(4-ethylphenyl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

Molecular Formula
C26H26N4O3
SMILES
CCC1=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/C26H26N4O3/c1-4-16-8-10-17(11-9-16)23-20(15-27)25(28)29(18-6-5-7-19(12-18)30(32)33)21-13-26(2,3)14-22(31)24(21)23/h5-12,23H,4,13-14,28H2,1-3H3
InChIKey
OZWWISQEFNKKLS-UHFFFAOYSA-N
Compound name
2-amino-4-(4-ethylphenyl)-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

442.2005 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.20778 217.9
[M+Na]+ 465.18972 226.4
[M-H]- 441.19322 223.8
[M+NH4]+ 460.23432 225.7
[M+K]+ 481.16366 213.1
[M+H-H2O]+ 425.19776 205.0
[M+HCOO]- 487.19870 231.0
[M+CH3COO]- 501.21435 239.3
[M+Na-2H]- 463.17517 217.4
[M]+ 442.19995 209.0
[M]- 442.20105 209.0
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.