CID 3503227

2-amino-1-(2-methyl-5-nitrophenyl)-4-(2-methylphenyl)-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

Molecular Formula
C30H26N4O3
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])N2C3=C(C(C(=C2N)C#N)C4=CC=CC=C4C)C(=O)CC(C3)C5=CC=CC=C5
InChI
InChI=1S/C30H26N4O3/c1-18-8-6-7-11-23(18)28-24(17-31)30(32)33(25-16-22(34(36)37)13-12-19(25)2)26-14-21(15-27(35)29(26)28)20-9-4-3-5-10-20/h3-13,16,21,28H,14-15,32H2,1-2H3
InChIKey
ZAEWVPMRWVQYHR-UHFFFAOYSA-N
Compound name
2-amino-1-(2-methyl-5-nitrophenyl)-4-(2-methylphenyl)-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

490.2005 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.20778 233.9
[M+Na]+ 513.18972 241.0
[M-H]- 489.19322 241.2
[M+NH4]+ 508.23432 237.1
[M+K]+ 529.16366 226.2
[M+H-H2O]+ 473.19776 218.7
[M+HCOO]- 535.19870 246.0
[M+CH3COO]- 549.21435 247.9
[M+Na-2H]- 511.17517 231.3
[M]+ 490.19995 223.3
[M]- 490.20105 223.3
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.