CID 391257

Nsc690196

Structural Information

Molecular Formula
C12H13F3N4O4
SMILES
COC1=NC=NC2=C1N=CN2C3CC(C(O3)(CO)C(F)(F)F)O
InChI
InChI=1S/C12H13F3N4O4/c1-22-10-8-9(16-4-17-10)19(5-18-8)7-2-6(21)11(3-20,23-7)12(13,14)15/h4-7,20-21H,2-3H2,1H3
InChIKey
DURJQUNRGRDXCN-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-2-(trifluoromethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.0889 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.09618 168.2
[M+Na]+ 357.07812 179.6
[M-H]- 333.08162 166.7
[M+NH4]+ 352.12272 180.9
[M+K]+ 373.05206 176.7
[M+H-H2O]+ 317.08616 158.8
[M+HCOO]- 379.08710 180.0
[M+CH3COO]- 393.10275 201.0
[M+Na-2H]- 355.06357 171.3
[M]+ 334.08835 168.6
[M]- 334.08945 168.6
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.