CID 11006262

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

Structural Information

Molecular Formula
C26H28O14
SMILES
C1[C@@]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[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)O)(CO)O
InChI
InChI=1S/C26H28O14/c27-6-13-17(31)20(34)21(35)23(40-13)15-18(32)14-11(30)5-12(9-1-3-10(29)4-2-9)39-22(14)16(19(15)33)24-25(36)26(37,7-28)8-38-24/h1-5,13,17,20-21,23-25,27-29,31-37H,6-8H2/t13-,17-,20+,21-,23+,24+,25+,26-/m1/s1
InChIKey
VZBJDZWPLLGMPG-BAMFSNAZSA-N
Compound name
8-[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,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

564.1479 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.155176 226.0
[M+Na]+ 587.137118 231.0
[M-H]- 563.140624 223.1
[M+NH4]+ 582.181723 228.2
[M+K]+ 603.111058 230.5
[M+H-H2O]+ 547.145160 218.2
[M+HCOO]- 609.146101 230.2
[M+CH3COO]- 623.161751 234.5
[M+Na-2H]- 585.122566 245.9
[M]+ 564.14735142 235.2
[M]- 564.14844858 235.2
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.