CID 457367

6,7-bis[[3-(trifluoromethyl)phenyl]methyl]pteridine-2,4-diamine

Structural Information

Molecular Formula
C22H16F6N6
SMILES
C1=CC(=CC(=C1)C(F)(F)F)CC2=C(N=C3C(=N2)C(=NC(=N3)N)N)CC4=CC(=CC=C4)C(F)(F)F
InChI
InChI=1S/C22H16F6N6/c23-21(24,25)13-5-1-3-11(7-13)9-15-16(10-12-4-2-6-14(8-12)22(26,27)28)32-19-17(31-15)18(29)33-20(30)34-19/h1-8H,9-10H2,(H4,29,30,32,33,34)
InChIKey
NYJYNWACWUINNT-UHFFFAOYSA-N
Compound name
6,7-bis[[3-(trifluoromethyl)phenyl]methyl]pteridine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

478.13406 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.14134 218.0
[M+Na]+ 501.12328 228.8
[M-H]- 477.12678 215.8
[M+NH4]+ 496.16788 220.4
[M+K]+ 517.09722 217.8
[M+H-H2O]+ 461.13132 200.8
[M+HCOO]- 523.13226 225.7
[M+CH3COO]- 537.14791 222.8
[M+Na-2H]- 499.10873 220.2
[M]+ 478.13351 209.5
[M]- 478.13461 209.5
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.