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

literature stripe

Patent stripe

patents stripe