CID 154699837

Ns00117567

Structural Information

Molecular Formula
C12H13FO7
SMILES
C1=CC(=CC=C1OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)F
InChI
InChI=1S/C12H13FO7/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,(H,17,18)/t7-,8-,9+,10-,12?/m0/s1
InChIKey
OCXWWSGTHKMASL-SDQGTYQYSA-N
Compound name
(2S,3S,4S,5R)-6-(4-fluorophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

288.06454 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.071816 158.8
[M+Na]+ 311.053758 165.3
[M-H]- 287.057264 159.9
[M+NH4]+ 306.098363 170.3
[M+K]+ 327.027698 164.1
[M+H-H2O]+ 271.061800 151.5
[M+HCOO]- 333.062741 171.9
[M+CH3COO]- 347.078391 192.1
[M+Na-2H]- 309.039206 159.1
[M]+ 288.06399142 156.0
[M]- 288.06508858 156.0
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

No patent data available for this compound.