CID 5271736

Chembl48288

Structural Information

Molecular Formula
C22H20F3N5O
SMILES
CN(C)C1=NC(=NC2=C1N=CN2CC3=CC=C(C=C3)OCC4=CC=CC=C4)C(F)(F)F
InChI
InChI=1S/C22H20F3N5O/c1-29(2)19-18-20(28-21(27-19)22(23,24)25)30(14-26-18)12-15-8-10-17(11-9-15)31-13-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3
InChIKey
XBSNLXWNNAZJLF-UHFFFAOYSA-N
Compound name
N,N-dimethyl-9-[(4-phenylmethoxyphenyl)methyl]-2-(trifluoromethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

427.162 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.16928 202.4
[M+Na]+ 450.15122 212.1
[M-H]- 426.15472 206.1
[M+NH4]+ 445.19582 209.6
[M+K]+ 466.12516 204.8
[M+H-H2O]+ 410.15926 187.4
[M+HCOO]- 472.16020 218.2
[M+CH3COO]- 486.17585 210.6
[M+Na-2H]- 448.13667 205.6
[M]+ 427.16145 204.1
[M]- 427.16255 204.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.