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
1
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]+ 289.07182 158.8
[M+Na]+ 311.05376 165.3
[M-H]- 287.05726 159.9
[M+NH4]+ 306.09836 170.3
[M+K]+ 327.02770 164.1
[M+H-H2O]+ 271.06180 151.5
[M+HCOO]- 333.06274 171.9
[M+CH3COO]- 347.07839 192.1
[M+Na-2H]- 309.03921 159.1
[M]+ 288.06399 156.0
[M]- 288.06509 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.