CID 3878005

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

Structural Information

Molecular Formula
C27H26F3N3O3
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC=CC(=C3)C(F)(F)F)N)C#N)C4=CC(=C(C=C4)OC)OC)C(=O)C1)C
InChI
InChI=1S/C27H26F3N3O3/c1-26(2)12-19-24(20(34)13-26)23(15-8-9-21(35-3)22(10-15)36-4)18(14-31)25(32)33(19)17-7-5-6-16(11-17)27(28,29)30/h5-11,23H,12-13,32H2,1-4H3
InChIKey
SXTRHTXADLIIBK-UHFFFAOYSA-N
Compound name
2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.19263 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.19991 217.6
[M+Na]+ 520.18185 228.2
[M+NH4]+ 515.22645 219.3
[M+K]+ 536.15579 216.3
[M-H]- 496.18535 211.0
[M+Na-2H]- 518.16730 219.1
[M]+ 497.19208 216.5
[M]- 497.19318 216.5
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.