CID 73829986

Chebi:184404

Structural Information

Molecular Formula
C21H18O17S
SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)OS(=O)(=O)O)O)O
InChI
InChI=1S/C21H18O17S/c22-6-2-1-5(3-7(6)23)15-18(38-39(32,33)34)11(26)10-8(24)4-9(25)16(17(10)35-15)36-21-14(29)12(27)13(28)19(37-21)20(30)31/h1-4,12-14,19,21-25,27-29H,(H,30,31)(H,32,33,34)
InChIKey
HUZYIABAGFALTN-UHFFFAOYSA-N
Compound name
6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-sulfooxychromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.0265 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.03378 216.4
[M+Na]+ 597.01572 219.2
[M+NH4]+ 592.06032 217.6
[M+K]+ 612.98966 223.2
[M-H]- 573.01922 210.9
[M+Na-2H]- 595.00117 238.4
[M]+ 574.02595 215.4
[M]- 574.02705 215.4
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.