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]+ 416.196876 205.4
[M+Na]+ 438.178818 214.5
[M-H]- 414.182324 211.2
[M+NH4]+ 433.223423 213.3
[M+K]+ 454.152758 205.5
[M+H-H2O]+ 398.186860 188.3
[M+HCOO]- 460.187801 218.6
[M+CH3COO]- 474.203451 211.9
[M+Na-2H]- 436.164266 203.9
[M]+ 415.18905142 199.3
[M]- 415.19014858 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.