CID 391256

Nsc690195

Structural Information

Molecular Formula
C12H13F3N4O5
SMILES
COC1=NC=NC2=C1N=CN2C3C(C(C(O3)(CO)C(F)(F)F)O)O
InChI
InChI=1S/C12H13F3N4O5/c1-23-9-5-8(16-3-17-9)19(4-18-5)10-6(21)7(22)11(2-20,24-10)12(13,14)15/h3-4,6-7,10,20-22H,2H2,1H3
InChIKey
JNARBPJEKYKAOV-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-2-(trifluoromethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.0838 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.09108 171.4
[M+Na]+ 373.07302 182.9
[M-H]- 349.07652 169.0
[M+NH4]+ 368.11762 182.9
[M+K]+ 389.04696 179.9
[M+H-H2O]+ 333.08106 162.7
[M+HCOO]- 395.08200 181.8
[M+CH3COO]- 409.09765 202.4
[M+Na-2H]- 371.05847 173.8
[M]+ 350.08325 171.9
[M]- 350.08435 171.9
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.