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
1
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]+ 357.11800 176.6
[M+Na]+ 379.09994 180.9
[M-H]- 355.10344 178.5
[M+NH4]+ 374.14454 185.0
[M+K]+ 395.07388 181.0
[M+H-H2O]+ 339.10798 169.3
[M+HCOO]- 401.10892 189.0
[M+CH3COO]- 415.12457 206.1
[M+Na-2H]- 377.08539 174.9
[M]+ 356.11017 177.9
[M]- 356.11127 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.