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

literature stripe

Patent stripe

patents stripe