CID 11649936

Chembl381356

Structural Information

Molecular Formula
C29H26F3N7O3
SMILES
CN(CC1=CC=C(C=C1)N2C=NN(C2=O)CC(=O)C3=CC=C(C=C3)F)CC(CN4C=NC=N4)(C5=C(C=C(C=C5)F)F)O
InChI
InChI=1S/C29H26F3N7O3/c1-36(15-29(42,16-37-18-33-17-34-37)25-11-8-23(31)12-26(25)32)13-20-2-9-24(10-3-20)38-19-35-39(28(38)41)14-27(40)21-4-6-22(30)7-5-21/h2-12,17-19,42H,13-16H2,1H3
InChIKey
KABXSDXINAJSBE-UHFFFAOYSA-N
Compound name
4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

577.2049 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.21218 230.4
[M+Na]+ 600.19412 237.9
[M-H]- 576.19762 237.2
[M+NH4]+ 595.23872 228.2
[M+K]+ 616.16806 229.5
[M+H-H2O]+ 560.20216 214.3
[M+HCOO]- 622.20310 242.7
[M+CH3COO]- 636.21875 235.4
[M+Na-2H]- 598.17957 227.3
[M]+ 577.20435 232.3
[M]- 577.20545 232.3
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.