CID 154699659

Ns00117407

Structural Information

Molecular Formula
C16H20O9
SMILES
CCCOC(=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/C16H20O9/c1-2-7-23-15(22)8-3-5-9(6-4-8)24-16-12(19)10(17)11(18)13(25-16)14(20)21/h3-6,10-13,16-19H,2,7H2,1H3,(H,20,21)/t10-,11-,12+,13-,16?/m0/s1
InChIKey
HVFINIMQRFKIPD-PACLMXLRSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-propoxycarbonylphenoxy)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

356.11072 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.117996 176.6
[M+Na]+ 379.099938 180.9
[M-H]- 355.103444 178.5
[M+NH4]+ 374.144543 185.0
[M+K]+ 395.073878 181.0
[M+H-H2O]+ 339.107980 169.3
[M+HCOO]- 401.108921 189.0
[M+CH3COO]- 415.124571 206.1
[M+Na-2H]- 377.085386 174.9
[M]+ 356.11017142 177.9
[M]- 356.11126858 177.9
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.