CID 18654381

Schembl7038791

Structural Information

Molecular Formula
C13H16O8
SMILES
COC1=CC=C(C=C1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C13H16O8/c1-19-6-2-4-7(5-3-6)20-13-10(16)8(14)9(15)11(21-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)/t8-,9-,10+,11-,13?/m0/s1
InChIKey
OPHAIPSAIQWLKD-NJMOVEGISA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

300.0845 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.09178 162.4
[M+Na]+ 323.07372 168.2
[M-H]- 299.07722 164.8
[M+NH4]+ 318.11832 173.4
[M+K]+ 339.04766 168.0
[M+H-H2O]+ 283.08176 155.7
[M+HCOO]- 345.08270 176.5
[M+CH3COO]- 359.09835 194.9
[M+Na-2H]- 321.05917 163.1
[M]+ 300.08395 162.6
[M]- 300.08505 162.6
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.