CID 6479299

[(2s,3s,4r,5s,6r)-3,4,5-triacetoxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-tetrahydropyran-2-yl]methyl (e)-3-(4-acetoxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C38H34O17
SMILES
CC(=O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)COC(=O)/C=C/C5=CC=C(C=C5)OC(=O)C
InChI
InChI=1S/C38H34O17/c1-18(39)49-26-12-5-22(6-13-26)7-14-30(46)48-17-29-34(50-19(2)40)36(51-20(3)41)37(52-21(4)42)38(54-29)55-35-32(47)31-27(45)15-25(44)16-28(31)53-33(35)23-8-10-24(43)11-9-23/h5-16,29,34,36-38,43-45H,17H2,1-4H3/b14-7+/t29-,34-,36+,37-,38+/m0/s1
InChIKey
BTKWLRSRTLKASM-LLOGCNJKSA-N
Compound name
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

762.1796 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.18688 265.6
[M+Na]+ 785.16882 269.5
[M-H]- 761.17232 268.1
[M+NH4]+ 780.21342 268.4
[M+K]+ 801.14276 257.7
[M+H-H2O]+ 745.17686 252.3
[M+HCOO]- 807.17780 269.7
[M+CH3COO]- 821.19345 289.3
[M+Na-2H]- 783.15427 288.5
[M]+ 762.17905 287.4
[M]- 762.18015 287.4
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.