CID 4006061

2-amino-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

Molecular Formula
C25H25N3O3
SMILES
CCOC1=CC=C(C=C1)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=C(C=C4)OC)N)C#N
InChI
InChI=1S/C25H25N3O3/c1-3-31-19-11-7-16(8-12-19)23-20(15-26)25(27)28(17-9-13-18(30-2)14-10-17)21-5-4-6-22(29)24(21)23/h7-14,23H,3-6,27H2,1-2H3
InChIKey
PLROAWPSFRWENG-UHFFFAOYSA-N
Compound name
2-amino-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.1896 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.19688 205.4
[M+Na]+ 438.17882 214.5
[M-H]- 414.18232 211.2
[M+NH4]+ 433.22342 213.3
[M+K]+ 454.15276 205.5
[M+H-H2O]+ 398.18686 188.3
[M+HCOO]- 460.18780 218.6
[M+CH3COO]- 474.20345 211.9
[M+Na-2H]- 436.16427 203.9
[M]+ 415.18905 199.3
[M]- 415.19015 199.3
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.