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 203.2
[M+Na]+ 515.03942 211.4
[M-H]- 491.04292 208.9
[M+NH4]+ 510.08402 212.8
[M+K]+ 531.01336 209.9
[M+H-H2O]+ 475.04746 193.5
[M+HCOO]- 537.04840 213.5
[M+CH3COO]- 551.06405 231.2
[M+Na-2H]- 513.02487 201.4
[M]+ 492.04965 207.8
[M]- 492.05075 207.8
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.