CID 6478491

(z)-2-(2-fluorovinyl)-6-chloro-9-(.beta.-d-ribofuranosyl) purine

Structural Information

Molecular Formula
C12H12ClFN4O4
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(N=C2Cl)/C=C\F
InChI
InChI=1S/C12H12ClFN4O4/c13-10-7-11(17-6(16-10)1-2-14)18(4-15-7)12-9(21)8(20)5(3-19)22-12/h1-2,4-5,8-9,12,19-21H,3H2/b2-1-/t5-,8-,9-,12-/m1/s1
InChIKey
GQVAWTIAPBZGMU-FIEZPMIPSA-N
Compound name
(2R,3R,4S,5R)-2-[6-chloro-2-[(Z)-2-fluoroethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.0531 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.06038 170.8
[M+Na]+ 353.04232 182.9
[M-H]- 329.04582 170.4
[M+NH4]+ 348.08692 182.2
[M+K]+ 369.01626 177.3
[M+H-H2O]+ 313.05036 162.8
[M+HCOO]- 375.05130 180.1
[M+CH3COO]- 389.06695 180.9
[M+Na-2H]- 351.02777 169.9
[M]+ 330.05255 173.5
[M]- 330.05365 173.5
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

No patent data available for this compound.