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 158.4
[M+Na]+ 334.07222 171.6
[M-H]- 310.07572 154.8
[M+NH4]+ 329.11682 169.4
[M+K]+ 350.04616 165.4
[M+H-H2O]+ 294.08026 142.6
[M+HCOO]- 356.08120 167.5
[M+CH3COO]- 370.09685 166.9
[M+Na-2H]- 332.05767 158.1
[M]+ 311.08245 151.6
[M]- 311.08355 151.6
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