CID 154699874

Ns00117599

Structural Information

Molecular Formula
C14H18O8
SMILES
CCOC1=CC=C(C=C1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C14H18O8/c1-2-20-7-3-5-8(6-4-7)21-14-11(17)9(15)10(16)12(22-14)13(18)19/h3-6,9-12,14-17H,2H2,1H3,(H,18,19)/t9-,10-,11+,12-,14?/m0/s1
InChIKey
PHYRKQMERRGUEK-ZAOAHOKWSA-N
Compound name
(2S,3S,4S,5R)-6-(4-ethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

314.10016 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.107436 166.9
[M+Na]+ 337.089378 172.3
[M-H]- 313.092884 169.1
[M+NH4]+ 332.133983 177.3
[M+K]+ 353.063318 171.9
[M+H-H2O]+ 297.097420 160.0
[M+HCOO]- 359.098361 180.6
[M+CH3COO]- 373.114011 197.9
[M+Na-2H]- 335.074826 167.1
[M]+ 314.09961142 167.5
[M]- 314.10070858 167.5
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.