CID 4103601

476483-58-6

Structural Information

Molecular Formula
C28H27ClF3N3O4
SMILES
CC1(CC2=C(C(C(=C(N2C3=C(C=CC(=C3)C(F)(F)F)Cl)N)C#N)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)C1)C
InChI
InChI=1S/C28H27ClF3N3O4/c1-27(2)11-19-24(20(36)12-27)23(14-8-21(37-3)25(39-5)22(9-14)38-4)16(13-33)26(34)35(19)18-10-15(28(30,31)32)6-7-17(18)29/h6-10,23H,11-12,34H2,1-5H3
InChIKey
WXXNCSRDLLCABJ-UHFFFAOYSA-N
Compound name
2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-7,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

561.16425 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.17153 224.9
[M+Na]+ 584.15347 235.9
[M+NH4]+ 579.19807 226.2
[M+K]+ 600.12741 224.3
[M-H]- 560.15697 218.2
[M+Na-2H]- 582.13892 225.8
[M]+ 561.16370 224.1
[M]- 561.16480 224.1
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.