CID 5271364

Chembl39281

Structural Information

Molecular Formula
C18H21F3N6
SMILES
CC1=CC=C(C=C1)CN2C3=C(C(=NC(=N3)C(F)(F)F)N(C)C)N=C2N(C)C
InChI
InChI=1S/C18H21F3N6/c1-11-6-8-12(9-7-11)10-27-15-13(22-17(27)26(4)5)14(25(2)3)23-16(24-15)18(19,20)21/h6-9H,10H2,1-5H3
InChIKey
LNRAECKVBSGLMD-UHFFFAOYSA-N
Compound name
6-N,6-N,8-N,8-N-tetramethyl-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purine-6,8-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.17798 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.18526 191.0
[M+Na]+ 401.16720 201.9
[M-H]- 377.17070 193.8
[M+NH4]+ 396.21180 201.8
[M+K]+ 417.14114 196.9
[M+H-H2O]+ 361.17524 177.8
[M+HCOO]- 423.17618 208.7
[M+CH3COO]- 437.19183 231.9
[M+Na-2H]- 399.15265 193.4
[M]+ 378.17743 193.8
[M]- 378.17853 193.8
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.