CID 21672200

Chembl461206

Structural Information

Molecular Formula
C40H34O16
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O
InChI
InChI=1S/C40H34O16/c1-51-28-16-21(4-13-26(28)44)6-14-31(46)52-19-30-34(48)38(55-32(47)15-5-20-2-9-23(41)10-3-20)36(50)40(54-30)56-39-35(49)33-27(45)17-25(43)18-29(33)53-37(39)22-7-11-24(42)12-8-22/h2-18,30,34,36,38,40-45,48,50H,19H2,1H3/b14-6+,15-5+/t30-,34-,36-,38+,40+/m1/s1
InChIKey
XPIXCPCSKJDZLU-HRYAKSFCSA-N
Compound name
[(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

0
Patents

770.1847 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.19198 264.6
[M+Na]+ 793.17392 271.2
[M-H]- 769.17742 265.4
[M+NH4]+ 788.21852 267.9
[M+K]+ 809.14786 261.0
[M+H-H2O]+ 753.18196 251.7
[M+HCOO]- 815.18290 269.2
[M+CH3COO]- 829.19855 272.4
[M+Na-2H]- 791.15937 287.0
[M]+ 770.18415 286.1
[M]- 770.18525 286.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.