CID 162914726

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethoxy-3-[(2r,3s,4r,5r)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one

Structural Information

Molecular Formula
C22H22O13
SMILES
COC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O[C@@H]4[C@H]([C@@H]([C@@H](CO4)O)O)O)OC)O
InChI
InChI=1S/C22H22O13/c1-31-19-13(27)11-14(28)21(35-22-15(29)12(26)10(25)6-33-22)17(7-3-4-8(23)9(24)5-7)34-18(11)20(32-2)16(19)30/h3-5,10,12,15,22-27,29-30H,6H2,1-2H3/t10-,12-,15+,22-/m1/s1
InChIKey
QAQUOCKHGMWZDP-AHMJYBMHSA-N
Compound name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethoxy-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.10605 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.11333 210.9
[M+Na]+ 517.09527 217.5
[M-H]- 493.09877 215.6
[M+NH4]+ 512.13987 211.6
[M+K]+ 533.06921 219.9
[M+H-H2O]+ 477.10331 200.9
[M+HCOO]- 539.10425 217.9
[M+CH3COO]- 553.11990 235.2
[M+Na-2H]- 515.08072 209.3
[M]+ 494.10550 216.8
[M]- 494.10660 216.8
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.