CID 131751618

7-hydroxybutylidenephthalide 7-(6-malonylglucoside)

Structural Information

Molecular Formula
C21H24O11
SMILES
CCC/C=C/1\C2=C(C(=CC=C2)OC3C(C(C(C(O3)COC(=O)CC(=O)O)O)O)O)C(=O)O1
InChI
InChI=1S/C21H24O11/c1-2-3-6-11-10-5-4-7-12(16(10)20(28)30-11)31-21-19(27)18(26)17(25)13(32-21)9-29-15(24)8-14(22)23/h4-7,13,17-19,21,25-27H,2-3,8-9H2,1H3,(H,22,23)/b11-6+
InChIKey
CCRZCLUIQCKUKD-IZZDOVSWSA-N
Compound name
3-[[6-[[(1E)-1-butylidene-3-oxo-2-benzofuran-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.13187 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.13915 200.8
[M+Na]+ 475.12109 206.4
[M+NH4]+ 470.16569 201.5
[M+K]+ 491.09503 208.6
[M-H]- 451.12459 200.1
[M+Na-2H]- 473.10654 196.0
[M]+ 452.13132 200.5
[M]- 452.13242 200.5
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.