CID 11614347

Chembl205547

Structural Information

Molecular Formula
C29H26BrF2N7O3
SMILES
CN(CC1=CC=C(C=C1)N2C=NN(C2=O)CC(=O)C3=CC=C(C=C3)Br)CC(CN4C=NC=N4)(C5=C(C=C(C=C5)F)F)O
InChI
InChI=1S/C29H26BrF2N7O3/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
AZUFHYDJUONZMM-UHFFFAOYSA-N
Compound name
2-[2-(4-bromophenyl)-2-oxoethyl]-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

637.1249 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.13218 233.6
[M+Na]+ 660.11412 242.6
[M-H]- 636.11762 243.6
[M+NH4]+ 655.15872 233.7
[M+K]+ 676.08806 229.3
[M+H-H2O]+ 620.12216 226.4
[M+HCOO]- 682.12310 245.3
[M+CH3COO]- 696.13875 240.3
[M+Na-2H]- 658.09957 232.1
[M]+ 637.12435 254.0
[M]- 637.12545 254.0
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.