CID 135480589

5'-4-fsbi

Structural Information

Molecular Formula
C17H15FN4O8S
SMILES
C1=CC(=CC=C1C(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CNC4=O)O)O)S(=O)(=O)F
InChI
InChI=1S/C17H15FN4O8S/c18-31(27,28)9-3-1-8(2-4-9)17(26)29-5-10-12(23)13(24)16(30-10)22-7-21-11-14(22)19-6-20-15(11)25/h1-4,6-7,10,12-13,16,23-24H,5H2,(H,19,20,25)/t10-,12-,13-,16-/m1/s1
InChIKey
PIYDJHVVMJELRZ-XNIJJKJLSA-N
Compound name
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 4-fluorosulfonylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

454.05945 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.06673 197.2
[M+Na]+ 477.04867 206.9
[M-H]- 453.05217 200.9
[M+NH4]+ 472.09327 202.2
[M+K]+ 493.02261 203.6
[M+H-H2O]+ 437.05671 190.1
[M+HCOO]- 499.05765 205.0
[M+CH3COO]- 513.07330 219.3
[M+Na-2H]- 475.03412 196.2
[M]+ 454.05890 202.3
[M]- 454.06000 202.3
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.