CID 21722020

Chebi:184404

Structural Information

Molecular Formula
C21H18O17S
SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](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)/t12-,13-,14+,19-,21+/m0/s1
InChIKey
HUZYIABAGFALTN-WNOSPCDLSA-N
Compound name
(2S,3S,4S,5R,6S)-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
2
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 222.1
[M+Na]+ 597.01572 227.6
[M-H]- 573.01922 220.1
[M+NH4]+ 592.06032 224.5
[M+K]+ 612.98966 220.7
[M+H-H2O]+ 557.02376 213.5
[M+HCOO]- 619.02470 226.7
[M+CH3COO]- 633.04035 231.0
[M+Na-2H]- 595.00117 242.6
[M]+ 574.02595 234.9
[M]- 574.02705 234.9
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.