CID 11699744

Chembl202966

Structural Information

Molecular Formula
C28H26ClF2N7O2
SMILES
CN(CC1=CC=C(C=C1)N2C=NN(C2=O)CC3=CC=C(C=C3)Cl)CC(CN4C=NC=N4)(C5=C(C=C(C=C5)F)F)O
InChI
InChI=1S/C28H26ClF2N7O2/c1-35(15-28(40,16-36-18-32-17-33-36)25-11-8-23(30)12-26(25)31)13-20-4-9-24(10-5-20)37-19-34-38(27(37)39)14-21-2-6-22(29)7-3-21/h2-12,17-19,40H,13-16H2,1H3
InChIKey
ADBZKWUOYQQTEQ-UHFFFAOYSA-N
Compound name
2-[(4-chlorophenyl)methyl]-4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

565.1805 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.18778 229.2
[M+Na]+ 588.16972 238.1
[M-H]- 564.17322 236.7
[M+NH4]+ 583.21432 228.6
[M+K]+ 604.14366 228.6
[M+H-H2O]+ 548.17776 213.0
[M+HCOO]- 610.17870 238.8
[M+CH3COO]- 624.19435 234.8
[M+Na-2H]- 586.15517 227.0
[M]+ 565.17995 233.8
[M]- 565.18105 233.8
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.