CID 3013475

Zinc (2s,3s)-6-(5,6-dihydroxy-4-oxo-2-phenyl-chromen-7-yl)oxy-3,5-dihydroxy-3,4-dihydro-2h-pyran-2-carboxylic acid

Structural Information

Molecular Formula
C21H16O10
SMILES
C1[C@@H]([C@H](OC(=C1O)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=CC=C4)O)O)C(=O)O)O
InChI
InChI=1S/C21H16O10/c22-10-7-13(9-4-2-1-3-5-9)29-14-8-15(17(25)18(26)16(10)14)30-21-12(24)6-11(23)19(31-21)20(27)28/h1-5,7-8,11,19,23-26H,6H2,(H,27,28)/t11-,19-/m0/s1
InChIKey
HVUBDCKUJLFSMY-WLRWDXFRSA-N
Compound name
(2S,3S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,5-dihydroxy-3,4-dihydro-2H-pyran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.07434 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.08162 194.6
[M+Na]+ 451.06356 201.9
[M-H]- 427.06706 201.4
[M+NH4]+ 446.10816 198.8
[M+K]+ 467.03750 201.8
[M+H-H2O]+ 411.07160 185.2
[M+HCOO]- 473.07254 205.8
[M+CH3COO]- 487.08819 221.1
[M+Na-2H]- 449.04901 195.9
[M]+ 428.07379 197.5
[M]- 428.07489 197.5
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.