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]+ 313.09178 165.5
[M+Na]+ 335.07372 170.9
[M-H]- 311.07722 167.7
[M+NH4]+ 330.11832 175.8
[M+K]+ 351.04766 170.5
[M+H-H2O]+ 295.08176 158.8
[M+HCOO]- 357.08270 178.4
[M+CH3COO]- 371.09835 198.3
[M+Na-2H]- 333.05917 164.5
[M]+ 312.08395 164.7
[M]- 312.08505 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.