CID 5271365

Chembl42034

Structural Information

Molecular Formula
C18H21F3N6O
SMILES
CC1=CC=C(C=C1)CN2C3=C(C(=NC(=N3)C(F)(F)F)N(C)C)N=C2NCCO
InChI
InChI=1S/C18H21F3N6O/c1-11-4-6-12(7-5-11)10-27-15-13(23-17(27)22-8-9-28)14(26(2)3)24-16(25-15)18(19,20)21/h4-7,28H,8-10H2,1-3H3,(H,22,23)
InChIKey
HYUBJYDITSEAMS-UHFFFAOYSA-N
Compound name
2-[[6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purin-8-yl]amino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.17288 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.18016 193.6
[M+Na]+ 417.16210 203.6
[M-H]- 393.16560 193.7
[M+NH4]+ 412.20670 202.4
[M+K]+ 433.13604 197.3
[M+H-H2O]+ 377.17014 180.8
[M+HCOO]- 439.17108 209.5
[M+CH3COO]- 453.18673 228.5
[M+Na-2H]- 415.14755 196.5
[M]+ 394.17233 194.8
[M]- 394.17343 194.8
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.