CID 3593502

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

Structural Information

Molecular Formula
C26H26N4O5
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC=C(C=C3)[N+](=O)[O-])N)C#N)C4=CC(=C(C=C4)OC)OC)C(=O)C1)C
InChI
InChI=1S/C26H26N4O5/c1-26(2)12-19-24(20(31)13-26)23(15-5-10-21(34-3)22(11-15)35-4)18(14-27)25(28)29(19)16-6-8-17(9-7-16)30(32)33/h5-11,23H,12-13,28H2,1-4H3
InChIKey
OIJCTUUCTXLNFB-UHFFFAOYSA-N
Compound name
2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.1903 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.19758 222.4
[M+Na]+ 497.17952 230.7
[M-H]- 473.18302 228.5
[M+NH4]+ 492.22412 228.9
[M+K]+ 513.15346 219.4
[M+H-H2O]+ 457.18756 209.3
[M+HCOO]- 519.18850 235.5
[M+CH3COO]- 533.20415 244.4
[M+Na-2H]- 495.16497 222.0
[M]+ 474.18975 216.2
[M]- 474.19085 216.2
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

No patent data available for this compound.