CID 3059940

1,2-bis(4-(trifluoromethyl)benzamido)-1,2-di-4-pyridylethane

Structural Information

Molecular Formula
C28H20F6N4O2
SMILES
C1=CC(=CC=C1C(=O)NC(C2=CC=NC=C2)C(C3=CC=NC=C3)NC(=O)C4=CC=C(C=C4)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C28H20F6N4O2/c29-27(30,31)21-5-1-19(2-6-21)25(39)37-23(17-9-13-35-14-10-17)24(18-11-15-36-16-12-18)38-26(40)20-3-7-22(8-4-20)28(32,33)34/h1-16,23-24H,(H,37,39)(H,38,40)
InChIKey
JSMQGUQQHFYZJV-UHFFFAOYSA-N
Compound name
N-[1,2-dipyridin-4-yl-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.14905 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.15633 225.5
[M+Na]+ 581.13827 228.8
[M-H]- 557.14177 226.9
[M+NH4]+ 576.18287 224.6
[M+K]+ 597.11221 221.2
[M+H-H2O]+ 541.14631 207.8
[M+HCOO]- 603.14725 233.7
[M+CH3COO]- 617.16290 252.4
[M+Na-2H]- 579.12372 225.7
[M]+ 558.14850 215.8
[M]- 558.14960 215.8
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.