CID 135482571

Nsc690199

Structural Information

Molecular Formula
C11H12F3N5O5
SMILES
C1=NC2=C(N1C3C(C(C(O3)(CO)C(F)(F)F)O)O)N=C(NC2=O)N
InChI
InChI=1S/C11H12F3N5O5/c12-11(13,14)10(1-20)5(22)4(21)8(24-10)19-2-16-3-6(19)17-9(15)18-7(3)23/h2,4-5,8,20-22H,1H2,(H3,15,17,18,23)
InChIKey
YZVJUGYVYOSJPC-UHFFFAOYSA-N
Compound name
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.07904 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.08632 171.4
[M+Na]+ 374.06826 183.0
[M-H]- 350.07176 167.9
[M+NH4]+ 369.11286 181.8
[M+K]+ 390.04220 178.7
[M+H-H2O]+ 334.07630 163.3
[M+HCOO]- 396.07724 181.2
[M+CH3COO]- 410.09289 203.4
[M+Na-2H]- 372.05371 173.1
[M]+ 351.07849 168.0
[M]- 351.07959 168.0
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.