CID 11707025

Chembl206056

Structural Information

Molecular Formula
C29H26F5N7O2
SMILES
CN(CC1=CC=C(C=C1)N2C=NN(C2=O)CC3=CC(=CC=C3)C(F)(F)F)CC(CN4C=NC=N4)(C5=C(C=C(C=C5)F)F)O
InChI
InChI=1S/C29H26F5N7O2/c1-38(15-28(43,16-39-18-35-17-36-39)25-10-7-23(30)12-26(25)31)13-20-5-8-24(9-6-20)40-19-37-41(27(40)42)14-21-3-2-4-22(11-21)29(32,33)34/h2-12,17-19,43H,13-16H2,1H3
InChIKey
JOZDOJZHBGGSSC-UHFFFAOYSA-N
Compound name
4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

599.2068 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.21408 235.6
[M+Na]+ 622.19602 244.0
[M-H]- 598.19952 240.0
[M+NH4]+ 617.24062 232.9
[M+K]+ 638.16996 234.4
[M+H-H2O]+ 582.20406 218.1
[M+HCOO]- 644.20500 244.7
[M+CH3COO]- 658.22065 239.7
[M+Na-2H]- 620.18147 233.2
[M]+ 599.20625 234.8
[M]- 599.20735 234.8
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.