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

7
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

literature stripe

Patent stripe

patents stripe