CID 5273424

Chembl180546

Structural Information

Molecular Formula
C26H18F3N5
SMILES
C1=CC(=CC=C1CCNC2=NC=NC3=C2N=C(C(=N3)C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)F
InChI
InChI=1S/C26H18F3N5/c27-19-7-1-16(2-8-19)13-14-30-25-24-26(32-15-31-25)34-23(18-5-11-21(29)12-6-18)22(33-24)17-3-9-20(28)10-4-17/h1-12,15H,13-14H2,(H,30,31,32,34)
InChIKey
MJSJRBJFPZSTDW-UHFFFAOYSA-N
Compound name
6,7-bis(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]pteridin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

457.15143 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.15871 214.8
[M+Na]+ 480.14065 224.5
[M-H]- 456.14415 219.0
[M+NH4]+ 475.18525 217.6
[M+K]+ 496.11459 212.6
[M+H-H2O]+ 440.14869 196.8
[M+HCOO]- 502.14963 228.5
[M+CH3COO]- 516.16528 220.8
[M+Na-2H]- 478.12610 218.2
[M]+ 457.15088 211.5
[M]- 457.15198 211.5
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.