CID 4135077

2-amino-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

Molecular Formula
C26H22F3N3O3
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC=CC=C3C(F)(F)F)N)C#N)C4=CC5=C(C=C4)OCO5)C(=O)C1)C
InChI
InChI=1S/C26H22F3N3O3/c1-25(2)10-18-23(19(33)11-25)22(14-7-8-20-21(9-14)35-13-34-20)15(12-30)24(31)32(18)17-6-4-3-5-16(17)26(27,28)29/h3-9,22H,10-11,13,31H2,1-2H3
InChIKey
NKZGMTAXVUNDLP-UHFFFAOYSA-N
Compound name
2-amino-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.16132 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.16860 217.7
[M+Na]+ 504.15054 228.1
[M+NH4]+ 499.19514 220.0
[M+K]+ 520.12448 217.9
[M-H]- 480.15404 213.0
[M+Na-2H]- 502.13599 217.1
[M]+ 481.16077 217.1
[M]- 481.16187 217.1
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.