CID 453431

130292-78-3

Structural Information

Molecular Formula
C30H23F6N3O
SMILES
C1CC(=CCC1NC(=O)C2=CC=C(C=C2)NC3=C4C=CC(=CC4=NC=C3)C(F)(F)F)C5=CC(=CC=C5)C(F)(F)F
InChI
InChI=1S/C30H23F6N3O/c31-29(32,33)21-3-1-2-20(16-21)18-4-9-24(10-5-18)39-28(40)19-6-11-23(12-7-19)38-26-14-15-37-27-17-22(30(34,35)36)8-13-25(26)27/h1-4,6-8,11-17,24H,5,9-10H2,(H,37,38)(H,39,40)
InChIKey
VENVINFYQVYPPI-UHFFFAOYSA-N
Compound name
N-[4-[3-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

555.17456 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.18184 232.7
[M+Na]+ 578.16378 238.0
[M-H]- 554.16728 235.8
[M+NH4]+ 573.20838 234.9
[M+K]+ 594.13772 228.3
[M+H-H2O]+ 538.17182 214.7
[M+HCOO]- 600.17276 240.5
[M+CH3COO]- 614.18841 254.7
[M+Na-2H]- 576.14923 232.7
[M]+ 555.17401 221.4
[M]- 555.17511 221.4
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.