CID 54086604

Schembl7612483

Structural Information

Molecular Formula
C16H20O8
SMILES
COC1=C(C=CC(=C1)CC=C)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C16H20O8/c1-3-4-8-5-6-9(10(7-8)22-2)23-16-13(19)11(17)12(18)14(24-16)15(20)21/h3,5-7,11-14,16-19H,1,4H2,2H3,(H,20,21)/t11-,12-,13+,14-,16?/m0/s1
InChIKey
MQXZRKSWEMEXCG-AKFOCJAPSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

340.1158 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.12308 174.6
[M+Na]+ 363.10502 180.2
[M-H]- 339.10852 176.8
[M+NH4]+ 358.14962 184.1
[M+K]+ 379.07896 179.0
[M+H-H2O]+ 323.11306 167.6
[M+HCOO]- 385.11400 187.8
[M+CH3COO]- 399.12965 204.6
[M+Na-2H]- 361.09047 173.1
[M]+ 340.11525 175.6
[M]- 340.11635 175.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.