CID 154699538

Ns00117300

Structural Information

Molecular Formula
C14H16O8
SMILES
CC(=O)C1=CC=C(C=C1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C14H16O8/c1-6(15)7-2-4-8(5-3-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h2-5,9-12,14,16-18H,1H3,(H,19,20)/t9-,10-,11+,12-,14?/m0/s1
InChIKey
CXEPHEQPBJSNGZ-ZAOAHOKWSA-N
Compound name
(2S,3S,4S,5R)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

312.0845 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.091776 165.5
[M+Na]+ 335.073718 170.9
[M-H]- 311.077224 167.7
[M+NH4]+ 330.118323 175.8
[M+K]+ 351.047658 170.5
[M+H-H2O]+ 295.081760 158.8
[M+HCOO]- 357.082701 178.4
[M+CH3COO]- 371.098351 198.3
[M+Na-2H]- 333.059166 164.5
[M]+ 312.08395142 164.7
[M]- 312.08504858 164.7
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.