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
1
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]+ 315.10744 166.9
[M+Na]+ 337.08938 172.3
[M-H]- 313.09288 169.1
[M+NH4]+ 332.13398 177.3
[M+K]+ 353.06332 171.9
[M+H-H2O]+ 297.09742 160.0
[M+HCOO]- 359.09836 180.6
[M+CH3COO]- 373.11401 197.9
[M+Na-2H]- 335.07483 167.1
[M]+ 314.09961 167.5
[M]- 314.10071 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.