CID 169502189

7-o-beta-d-sulfate

Structural Information

Molecular Formula
C24H20O13S
SMILES
C1=CC(=C(C=C1C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)OS(=O)(=O)O)O)O)CO)O)O
InChI
InChI=1S/C24H20O13S/c25-9-19-23(10-1-3-13(26)14(27)5-10)35-17-6-11(2-4-16(17)34-19)24-22(30)21(29)20-15(28)7-12(8-18(20)36-24)37-38(31,32)33/h1-8,19,22-28,30H,9H2,(H,31,32,33)
InChIKey
VRAJKAJANFKOHP-UHFFFAOYSA-N
Compound name
[2-[3-(3,4-dihydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.06244 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.06972 218.7
[M+Na]+ 571.05166 229.2
[M+NH4]+ 566.09626 220.2
[M+K]+ 587.02560 230.1
[M-H]- 547.05516 223.0
[M+Na-2H]- 569.03711 242.9
[M]+ 548.06189 221.5
[M]- 548.06299 221.5
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.