CID 11551453

881881-89-6

Structural Information

Molecular Formula
C11H13ClFN5O3
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(N=C3Cl)N)CO)O)F
InChI
InChI=1S/C11H13ClFN5O3/c1-11(13)6(20)4(2-19)21-9(11)18-3-15-5-7(12)16-10(14)17-8(5)18/h3-4,6,9,19-20H,2H2,1H3,(H2,14,16,17)/t4-,6-,9-,11-/m1/s1
InChIKey
RDOBGBLNNFBMRN-GITKWUPZSA-N
Compound name
(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

47
Patents

317.0691 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.07638 165.9
[M+Na]+ 340.05832 178.9
[M-H]- 316.06182 166.8
[M+NH4]+ 335.10292 180.1
[M+K]+ 356.03226 174.0
[M+H-H2O]+ 300.06636 158.2
[M+HCOO]- 362.06730 177.2
[M+CH3COO]- 376.08295 176.9
[M+Na-2H]- 338.04377 167.0
[M]+ 317.06855 168.3
[M]- 317.06965 168.3
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