CID 168442460

Cl-197

Structural Information

Molecular Formula
C12H11F2N5O3
SMILES
C#C[C@]1([C@H]([C@@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)F)N)F)O)CO
InChI
InChI=1S/C12H11F2N5O3/c1-2-12(3-20)7(21)5(13)10(22-12)19-4-16-6-8(15)17-11(14)18-9(6)19/h1,4-5,7,10,20-21H,3H2,(H2,15,17,18)/t5-,7-,10+,12+/m0/s1
InChIKey
CKOSILJGTGQALV-MPOXBOEASA-N
Compound name
(2R,3R,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

311.083 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.09028 165.5
[M+Na]+ 334.07222 175.0
[M+NH4]+ 329.11682 166.8
[M+K]+ 350.04616 170.1
[M-H]- 310.07572 155.4
[M+Na-2H]- 332.05767 164.7
[M]+ 311.08245 162.9
[M]- 311.08355 162.9
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

patents stripe