CID 169502022

7-o-beta-d-sulfate-20-o-beta-glucuronide

Structural Information

Molecular Formula
C30H28O19S
SMILES
C1=CC2=C(C=C1C3C(C(=O)C4=C(C=C(C=C4O3)OS(=O)(=O)O)O)O)OC(C(O2)CO)C5=CC(=C(C=C5)OC6C(C(C(C(O6)C(=O)O)O)O)O)O
InChI
InChI=1S/C30H28O19S/c31-9-19-26(10-1-3-15(13(32)5-10)47-30-25(38)22(35)24(37)28(48-30)29(39)40)45-17-6-11(2-4-16(17)44-19)27-23(36)21(34)20-14(33)7-12(8-18(20)46-27)49-50(41,42)43/h1-8,19,22-28,30-33,35-38H,9H2,(H,39,40)(H,41,42,43)
InChIKey
OETWMRNWBZXBKX-UHFFFAOYSA-N
Compound name
6-[4-[6-(3,5-dihydroxy-4-oxo-7-sulfooxy-2,3-dihydrochromen-2-yl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

724.09454 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.10182 250.4
[M+Na]+ 747.08376 252.5
[M+NH4]+ 742.12836 251.4
[M+K]+ 763.05770 258.6
[M-H]- 723.08726 245.4
[M+Na-2H]- 745.06921 274.2
[M]+ 724.09399 249.7
[M]- 724.09509 249.7
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.