CID 157009797

5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[1-(4-hydroxyphenyl)ethyl]-6-[(3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

Structural Information

Molecular Formula
C29H28O11
SMILES
CC(C1=CC=C(C=C1)O)C2=C3C(=C(C(=C2O)C4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O
InChI
InChI=1S/C29H28O11/c1-12(13-2-6-15(31)7-3-13)20-24(35)22(29-27(38)26(37)23(34)19(11-30)40-29)25(36)21-17(33)10-18(39-28(20)21)14-4-8-16(32)9-5-14/h2-10,12,19,23,26-27,29-32,34-38H,11H2,1H3/t12?,19-,23-,26+,27-,29?/m1/s1
InChIKey
AEQPLRPDNSGKQU-GCOOXHSISA-N
Compound name
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[1-(4-hydroxyphenyl)ethyl]-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.16315 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.17043 233.3
[M+Na]+ 575.15237 245.7
[M+NH4]+ 570.19697 234.9
[M+K]+ 591.12631 243.5
[M-H]- 551.15587 239.1
[M+Na-2H]- 573.13782 233.8
[M]+ 552.16260 236.4
[M]- 552.16370 236.4
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.