CID 42625091

874638-80-9

Structural Information

Molecular Formula
C20H17FO6
SMILES
C[C@]1([C@@H]([C@H](OC1=O)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)F
InChI
InChI=1S/C20H17FO6/c1-20(21)16(27-18(23)14-10-6-3-7-11-14)15(26-19(20)24)12-25-17(22)13-8-4-2-5-9-13/h2-11,15-16H,12H2,1H3/t15-,16-,20-/m1/s1
InChIKey
OUKYMZJNLWKCSO-JXXFODFXSA-N
Compound name
[(2R,3R,4R)-3-benzoyloxy-4-fluoro-4-methyl-5-oxooxolan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

191
Patents

372.10092 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.10820 183.4
[M+Na]+ 395.09014 190.2
[M-H]- 371.09364 192.7
[M+NH4]+ 390.13474 197.2
[M+K]+ 411.06408 188.8
[M+H-H2O]+ 355.09818 174.9
[M+HCOO]- 417.09912 202.8
[M+CH3COO]- 431.11477 212.9
[M+Na-2H]- 393.07559 183.5
[M]+ 372.10037 186.1
[M]- 372.10147 186.1
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

patents stripe