CID 49766656

3-[(2s,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-chromen-4-one

Structural Information

Molecular Formula
C21H20O11
SMILES
COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O)C4=CC(=C(C=C4)O)O)O
InChI
InChI=1S/C21H20O11/c1-29-9-5-12(25)15-13(6-9)30-19(8-2-3-10(23)11(24)4-8)20(17(15)27)32-21-18(28)16(26)14(7-22)31-21/h2-6,14,16,18,21-26,28H,7H2,1H3/t14-,16-,18+,21-/m0/s1
InChIKey
QAPQWXBHYXLWTP-USOFNBIVSA-N
Compound name
3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

448.10056 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.10784 198.1
[M+Na]+ 471.08978 205.8
[M-H]- 447.09328 204.4
[M+NH4]+ 466.13438 203.4
[M+K]+ 487.06372 205.9
[M+H-H2O]+ 431.09782 190.8
[M+HCOO]- 493.09876 209.4
[M+CH3COO]- 507.11441 223.8
[M+Na-2H]- 469.07523 197.0
[M]+ 448.10001 203.8
[M]- 448.10111 203.8
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.