CID 49770799

3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(3r,4s,5r,6r)-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]oxy-chromen-4-one

Structural Information

Molecular Formula
C20H18O11
SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4[C@@H]([C@H]([C@H]([C@@H](O4)O)O)O)O)O)O)O
InChI
InChI=1S/C20H18O11/c21-8-3-1-7(2-4-8)18-15(25)13(23)12-10(22)5-9(6-11(12)30-18)29-20-17(27)14(24)16(26)19(28)31-20/h1-6,14,16-17,19-22,24-28H/t14-,16+,17+,19+,20?/m0/s1
InChIKey
UGLHLKZNGYWCIW-NACTXRFISA-N
Compound name
3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

434.0849 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.09218 196.9
[M+Na]+ 457.07412 204.0
[M-H]- 433.07762 201.4
[M+NH4]+ 452.11872 200.0
[M+K]+ 473.04806 204.1
[M+H-H2O]+ 417.08216 187.8
[M+HCOO]- 479.08310 204.8
[M+CH3COO]- 493.09875 220.8
[M+Na-2H]- 455.05957 197.0
[M]+ 434.08435 198.5
[M]- 434.08545 198.5
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.