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 217.7
[M+Na]+ 509.15842 229.1
[M-H]- 485.16192 223.1
[M+NH4]+ 504.20302 220.7
[M+K]+ 525.13236 216.0
[M+H-H2O]+ 469.16646 198.7
[M+HCOO]- 531.16740 222.7
[M+CH3COO]- 545.18305 220.2
[M+Na-2H]- 507.14387 213.2
[M]+ 486.16865 207.4
[M]- 486.16975 207.4
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.