CID 169502267

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

Structural Information

Molecular Formula
C30H28O19S
SMILES
C1=CC2=C(C=C1C3C(C(=O)C4=C(C=C(C=C4O3)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)O)OC(C(O2)CO)C6=CC(=C(C=C6)OS(=O)(=O)O)O
InChI
InChI=1S/C30H28O19S/c31-9-19-26(10-1-3-15(13(32)5-10)49-50(41,42)43)46-17-6-11(2-4-16(17)45-19)27-23(36)21(34)20-14(33)7-12(8-18(20)47-27)44-30-25(38)22(35)24(37)28(48-30)29(39)40/h1-8,19,22-28,30-33,35-38H,9H2,(H,39,40)(H,41,42,43)
InChIKey
ZGHSPTBAEYSOQK-UHFFFAOYSA-N
Compound name
6-[[3,5-dihydroxy-2-[2-(hydroxymethyl)-3-(3-hydroxy-4-sulfooxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
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 255.2
[M+Na]+ 747.08376 259.1
[M-H]- 723.08726 253.0
[M+NH4]+ 742.12836 257.5
[M+K]+ 763.05770 254.8
[M+H-H2O]+ 707.09180 250.7
[M+HCOO]- 769.09274 258.9
[M+CH3COO]- 783.10839 262.5
[M+Na-2H]- 745.06921 277.6
[M]+ 724.09399 270.5
[M]- 724.09509 270.5
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.