CID 74977934

Chebi:184656

Structural Information

Molecular Formula
C21H20O15S
SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)OS(=O)(=O)O)O
InChI
InChI=1S/C21H20O15S/c22-6-14-16(27)17(28)18(29)21(34-14)35-19-11(26)4-9(24)15-10(25)5-12(33-20(15)19)7-1-2-8(23)13(3-7)36-37(30,31)32/h1-5,14,16-18,21-24,26-29H,6H2,(H,30,31,32)
InChIKey
YTDZJZMYSLBDSK-UHFFFAOYSA-N
Compound name
[5-[5,7-dihydroxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]-2-hydroxyphenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.0523 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.05958 215.3
[M+Na]+ 567.04152 217.7
[M+NH4]+ 562.08612 215.8
[M+K]+ 583.01546 221.3
[M-H]- 543.04502 209.1
[M+Na-2H]- 565.02697 235.2
[M]+ 544.05175 213.7
[M]- 544.05285 213.7
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.