CID 3479599

2-amino-4-(1,3-benzodioxol-5-yl)-1-(2-cyanophenyl)-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

Molecular Formula
C30H22N4O3
SMILES
C1C(CC(=O)C2=C1N(C(=C(C2C3=CC4=C(C=C3)OCO4)C#N)N)C5=CC=CC=C5C#N)C6=CC=CC=C6
InChI
InChI=1S/C30H22N4O3/c31-15-20-8-4-5-9-23(20)34-24-12-21(18-6-2-1-3-7-18)13-25(35)29(24)28(22(16-32)30(34)33)19-10-11-26-27(14-19)37-17-36-26/h1-11,14,21,28H,12-13,17,33H2
InChIKey
SCCDJMIVYOCERI-UHFFFAOYSA-N
Compound name
2-amino-4-(1,3-benzodioxol-5-yl)-1-(2-cyanophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.1692 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.17648 235.6
[M+Na]+ 509.15842 246.3
[M+NH4]+ 504.20302 235.6
[M+K]+ 525.13236 234.0
[M-H]- 485.16192 231.3
[M+Na-2H]- 507.14387 233.3
[M]+ 486.16865 234.9
[M]- 486.16975 234.9
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.