CID 197611

9-dfr-2-i-6-mp

Structural Information

Molecular Formula
C11H12FIN4O4
SMILES
COC1=NC(=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)F)I
InChI
InChI=1S/C11H12FIN4O4/c1-20-9-6-8(15-11(13)16-9)17(3-14-6)10-5(12)7(19)4(2-18)21-10/h3-5,7,10,18-19H,2H2,1H3/t4-,5-,7-,10-/m1/s1
InChIKey
RZNPNDVANHIBAN-QYYRPYCUSA-N
Compound name
(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-(2-iodo-6-methoxypurin-9-yl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

409.98874 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.99602 165.6
[M+Na]+ 432.97796 170.3
[M-H]- 408.98146 159.9
[M+NH4]+ 428.02256 173.5
[M+K]+ 448.95190 173.1
[M+H-H2O]+ 392.98600 154.0
[M+HCOO]- 454.98694 176.5
[M+CH3COO]- 469.00259 172.7
[M+Na-2H]- 430.96341 155.2
[M]+ 409.98819 166.1
[M]- 409.98929 166.1
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.