CID 3043261

55300-47-5

Structural Information

Molecular Formula
C30H26F6N4O2
SMILES
C1CN(CCN1CCOC(=O)C2=CC=CC=C2NC3=C4C=CC=C(C4=NC=C3)C(F)(F)F)C5=CC=CC(=C5)C(F)(F)F
InChI
InChI=1S/C30H26F6N4O2/c31-29(32,33)20-5-3-6-21(19-20)40-15-13-39(14-16-40)17-18-42-28(41)23-7-1-2-10-25(23)38-26-11-12-37-27-22(26)8-4-9-24(27)30(34,35)36/h1-12,19H,13-18H2,(H,37,38)
InChIKey
YYDNQDJHLPZHQX-UHFFFAOYSA-N
Compound name
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

588.196 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.20328 214.9
[M+Na]+ 611.18522 220.7
[M+NH4]+ 606.22982 215.4
[M+K]+ 627.15916 215.8
[M-H]- 587.18872 212.3
[M+Na-2H]- 609.17067 218.0
[M]+ 588.19545 214.6
[M]- 588.19655 214.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.