CID 11504919

Chembl381343

Structural Information

Molecular Formula
C28H26F3N7O2
SMILES
CN(CC1=CC=C(C=C1)N2C=NN(C2=O)CC3=CC=CC=C3F)CC(CN4C=NC=N4)(C5=C(C=C(C=C5)F)F)O
InChI
InChI=1S/C28H26F3N7O2/c1-35(15-28(40,16-36-18-32-17-33-36)24-11-8-22(29)12-26(24)31)13-20-6-9-23(10-7-20)37-19-34-38(27(37)39)14-21-4-2-3-5-25(21)30/h2-12,17-19,40H,13-16H2,1H3
InChIKey
DOBQVTSBZISSMK-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-fluorophenyl)methyl]-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

549.21 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.21728 226.2
[M+Na]+ 572.19922 234.7
[M-H]- 548.20272 232.8
[M+NH4]+ 567.24382 225.4
[M+K]+ 588.17316 225.4
[M+H-H2O]+ 532.20726 209.8
[M+HCOO]- 594.20820 239.4
[M+CH3COO]- 608.22385 231.7
[M+Na-2H]- 570.18467 223.9
[M]+ 549.20945 227.7
[M]- 549.21055 227.7
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.