CID 11599519

Chembl208416

Structural Information

Molecular Formula
C28H26F2N8O4
SMILES
CN(CC1=CC=C(C=C1)N2C=NN(C2=O)CC3=CC=C(C=C3)[N+](=O)[O-])CC(CN4C=NC=N4)(C5=C(C=C(C=C5)F)F)O
InChI
InChI=1S/C28H26F2N8O4/c1-34(15-28(40,16-35-18-31-17-32-35)25-11-6-22(29)12-26(25)30)13-20-2-7-23(8-3-20)36-19-33-37(27(36)39)14-21-4-9-24(10-5-21)38(41)42/h2-12,17-19,40H,13-16H2,1H3
InChIKey
CETDCOZULMWSBM-UHFFFAOYSA-N
Compound name
4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

576.2045 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.21178 226.8
[M+Na]+ 599.19372 231.4
[M-H]- 575.19722 235.1
[M+NH4]+ 594.23832 223.5
[M+K]+ 615.16766 220.0
[M+H-H2O]+ 559.20176 215.2
[M+HCOO]- 621.20270 241.6
[M+CH3COO]- 635.21835 249.2
[M+Na-2H]- 597.17917 230.1
[M]+ 576.20395 226.7
[M]- 576.20505 226.7
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.