CID 165341039

D-erythro-pentofuranose, 2-deoxy-2,2-difluoro-, 3,5-bis(3-fluorobenzoate) 1-methanesulfonate

Structural Information

Molecular Formula
C20H16F4O8S
SMILES
CS(=O)(=O)OC1C([C@@H]([C@H](O1)COC(=O)C2=CC(=CC=C2)F)OC(=O)C3=CC(=CC=C3)F)(F)F
InChI
InChI=1S/C20H16F4O8S/c1-33(27,28)32-19-20(23,24)16(31-18(26)12-5-3-7-14(22)9-12)15(30-19)10-29-17(25)11-4-2-6-13(21)8-11/h2-9,15-16,19H,10H2,1H3/t15-,16-,19?/m1/s1
InChIKey
UJRNJIIWJDKIDY-QNRNLVPOSA-N
Compound name
[(2R,3R)-4,4-difluoro-3-(3-fluorobenzoyl)oxy-5-methylsulfonyloxyoxolan-2-yl]methyl 3-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.0502 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.05748 211.8
[M+Na]+ 515.03942 217.0
[M+NH4]+ 510.08402 213.4
[M+K]+ 531.01336 212.6
[M-H]- 491.04292 208.1
[M+Na-2H]- 513.02487 212.9
[M]+ 492.04965 211.4
[M]- 492.05075 211.4
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.