CID 490247

1-(2-deoxy-.beta.-d-ribofuranosyl)-5-(2,2-diiodo-1-hydroxyethyl)-2,4-difluorobenzene

Structural Information

Molecular Formula
C13H14F2I2O4
SMILES
C1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2F)F)C(C(I)I)O)CO)O
InChI
InChI=1S/C13H14F2I2O4/c14-7-2-8(15)6(12(20)13(16)17)1-5(7)10-3-9(19)11(4-18)21-10/h1-2,9-13,18-20H,3-4H2/t9-,10+,11+,12?/m0/s1
InChIKey
ICESICYYKJBMJG-YZTHKRDXSA-N
Compound name
(2R,3S,5R)-5-[2,4-difluoro-5-(1-hydroxy-2,2-diiodoethyl)phenyl]-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.89496 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.90224 183.1
[M+Na]+ 548.88418 175.3
[M-H]- 524.88768 172.6
[M+NH4]+ 543.92878 186.6
[M+K]+ 564.85812 184.4
[M+H-H2O]+ 508.89222 170.1
[M+HCOO]- 570.89316 186.4
[M+CH3COO]- 584.90881 218.4
[M+Na-2H]- 546.86963 162.7
[M]+ 525.89441 175.0
[M]- 525.89551 175.0
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.