CID 135532713

123402-21-1

Structural Information

Molecular Formula
C10H12FN5O4
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)F)O)N=C(NC2=O)N
InChI
InChI=1S/C10H12FN5O4/c11-4-3(1-17)20-9(6(4)18)16-2-13-5-7(16)14-10(12)15-8(5)19/h2-4,6,9,17-18H,1H2,(H3,12,14,15,19)/t3-,4-,6-,9-/m1/s1
InChIKey
VDOWHLFGBWKXJC-DXTOWSMRSA-N
Compound name
2-amino-9-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

127
Patents

285.08734 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.09462 160.2
[M+Na]+ 308.07656 171.6
[M-H]- 284.08006 160.0
[M+NH4]+ 303.12116 172.0
[M+K]+ 324.05050 167.4
[M+H-H2O]+ 268.08460 152.1
[M+HCOO]- 330.08554 175.3
[M+CH3COO]- 344.10119 170.8
[M+Na-2H]- 306.06201 160.6
[M]+ 285.08679 159.1
[M]- 285.08789 159.1
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