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 198.8
[M+Na]+ 475.12109 202.5
[M-H]- 451.12459 202.0
[M+NH4]+ 470.16569 204.7
[M+K]+ 491.09503 202.9
[M+H-H2O]+ 435.12913 192.7
[M+HCOO]- 497.13007 208.0
[M+CH3COO]- 511.14572 225.8
[M+Na-2H]- 473.10654 195.1
[M]+ 452.13132 203.0
[M]- 452.13242 203.0
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.