CID 135407752

(z)-2-(2-fluorovinyl)-9-(.beta.-d-ribofuranosyl)hypoxanthine

Structural Information

Molecular Formula
C12H13FN4O5
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)/C=C\F
InChI
InChI=1S/C12H13FN4O5/c13-2-1-6-15-10-7(11(21)16-6)14-4-17(10)12-9(20)8(19)5(3-18)22-12/h1-2,4-5,8-9,12,18-20H,3H2,(H,15,16,21)/b2-1-/t5-,8-,9-,12-/m1/s1
InChIKey
DOBLMQWNASNPHA-FIEZPMIPSA-N
Compound name
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(Z)-2-fluoroethenyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.087 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.09428 167.7
[M+Na]+ 335.07622 178.7
[M-H]- 311.07972 166.3
[M+NH4]+ 330.12082 178.1
[M+K]+ 351.05016 173.7
[M+H-H2O]+ 295.08426 159.7
[M+HCOO]- 357.08520 180.5
[M+CH3COO]- 371.10085 195.1
[M+Na-2H]- 333.06167 167.0
[M]+ 312.08645 167.6
[M]- 312.08755 167.6
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

No patent data available for this compound.