CID 5271954

5-(1-hydroxy-2-iodoethyl)-2'-fluoro-2'-deoxyuridine

Structural Information

Molecular Formula
C11H14FIN2O6
SMILES
C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)F)C(CI)O
InChI
InChI=1S/C11H14FIN2O6/c12-7-8(18)6(3-16)21-10(7)15-2-4(5(17)1-13)9(19)14-11(15)20/h2,5-8,10,16-18H,1,3H2,(H,14,19,20)/t5?,6-,7-,8-,10-/m1/s1
InChIKey
NUMINAFWUAILCU-QZPVKTSASA-N
Compound name
1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-hydroxy-2-iodoethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

415.98807 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.99535 175.3
[M+Na]+ 438.97729 176.7
[M-H]- 414.98079 167.8
[M+NH4]+ 434.02189 181.0
[M+K]+ 454.95123 179.5
[M+H-H2O]+ 398.98533 164.2
[M+HCOO]- 460.98627 183.3
[M+CH3COO]- 475.00192 203.0
[M+Na-2H]- 436.96274 161.5
[M]+ 415.98752 170.9
[M]- 415.98862 170.9
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.