CID 101937123

[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (e)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C16H20O9
SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
InChI
InChI=1S/C16H20O9/c1-23-10-4-2-8(6-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1
InChIKey
RFTKPXQZIVKVOP-PMQCXRHVSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.11072 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.117996 177.9
[M+Na]+ 379.099938 182.9
[M-H]- 355.103444 178.6
[M+NH4]+ 374.144543 186.0
[M+K]+ 395.073878 181.6
[M+H-H2O]+ 339.107980 170.7
[M+HCOO]- 401.108921 189.6
[M+CH3COO]- 415.124571 203.9
[M+Na-2H]- 377.085386 176.1
[M]+ 356.11017142 178.3
[M]- 356.11126858 178.3
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.