CID 75111051

2-[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4h-pyran-3-ylidene]acetic acid

Structural Information

Molecular Formula
C25H30O15
SMILES
COC(=O)C1=COC(C(=CC(=O)O)C1CC(=O)OCCC2=CC(=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O
InChI
InChI=1S/C25H30O15/c1-36-23(35)14-10-38-24(40-25-22(34)21(33)20(32)17(9-26)39-25)13(7-18(29)30)12(14)8-19(31)37-5-4-11-2-3-15(27)16(28)6-11/h2-3,6-7,10,12,17,20-22,24-28,32-34H,4-5,8-9H2,1H3,(H,29,30)
InChIKey
XJDJODWHDUVAGF-UHFFFAOYSA-N
Compound name
2-[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

570.15845 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.16573 228.3
[M+Na]+ 593.14767 229.4
[M-H]- 569.15117 225.0
[M+NH4]+ 588.19227 228.7
[M+K]+ 609.12161 224.0
[M+H-H2O]+ 553.15571 216.6
[M+HCOO]- 615.15665 230.8
[M+CH3COO]- 629.17230 246.5
[M+Na-2H]- 591.13312 250.9
[M]+ 570.15790 235.3
[M]- 570.15900 235.3
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.