CID 25104834

Chembl487497

Structural Information

Molecular Formula
C30H23FN8O
SMILES
C1=CC=C(C=C1)CN2C3=NC(=NC(=C3N=N2)NC4=CC=C(C=C4)NC(=O)NC5=CC=C(C=C5)F)C6=CC=CC=C6
InChI
InChI=1S/C30H23FN8O/c31-22-11-13-24(14-12-22)33-30(40)34-25-17-15-23(16-18-25)32-28-26-29(36-27(35-28)21-9-5-2-6-10-21)39(38-37-26)19-20-7-3-1-4-8-20/h1-18H,19H2,(H,32,35,36)(H2,33,34,40)
InChIKey
OLHVMYLPYPPJJK-UHFFFAOYSA-N
Compound name
1-[4-[(3-benzyl-5-phenyltriazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-3-(4-fluorophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

530.1979 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.20518 224.9
[M+Na]+ 553.18712 241.4
[M+NH4]+ 548.23172 229.5
[M+K]+ 569.16106 233.8
[M-H]- 529.19062 233.5
[M+Na-2H]- 551.17257 238.0
[M]+ 530.19735 229.6
[M]- 530.19845 229.6
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.