CID 135421231

At-273

Structural Information

Molecular Formula
C11H14FN5O4
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)CO)O)F
InChI
InChI=1S/C11H14FN5O4/c1-11(12)6(19)4(2-18)21-9(11)17-3-14-5-7(17)15-10(13)16-8(5)20/h3-4,6,9,18-19H,2H2,1H3,(H3,13,15,16,20)/t4-,6-,9-,11-/m1/s1
InChIKey
MEXSXDCMCCIVFV-GITKWUPZSA-N
Compound name
2-amino-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

107
Patents

299.103 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.11028 163.0
[M+Na]+ 322.09222 175.0
[M-H]- 298.09572 163.0
[M+NH4]+ 317.13682 176.3
[M+K]+ 338.06616 170.8
[M+H-H2O]+ 282.10026 155.4
[M+HCOO]- 344.10120 177.8
[M+CH3COO]- 358.11685 173.7
[M+Na-2H]- 320.07767 164.4
[M]+ 299.10245 162.6
[M]- 299.10355 162.6
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

patents stripe