CID 169501960

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

Structural Information

Molecular Formula
C36H36O22
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)OC7C(C(C(C(O7)C(=O)O)O)O)O)O
InChI
InChI=1S/C36H36O22/c37-9-19-29(10-1-3-15(13(38)5-10)56-36-28(47)23(42)26(45)32(58-36)34(50)51)54-17-6-11(2-4-16(17)53-19)30-24(43)21(40)20-14(39)7-12(8-18(20)55-30)52-35-27(46)22(41)25(44)31(57-35)33(48)49/h1-8,19,22-32,35-39,41-47H,9H2,(H,48,49)(H,50,51)
InChIKey
KURFZOOBHPSEIB-UHFFFAOYSA-N
Compound name
6-[4-[6-[7-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-3,5-dihydroxy-4-oxo-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
2
Annotation Hits

0
References

0
Patents

820.1698 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.17708 271.8
[M+Na]+ 843.15902 273.4
[M-H]- 819.16252 269.8
[M+NH4]+ 838.20362 273.6
[M+K]+ 859.13296 272.2
[M+H-H2O]+ 803.16706 270.2
[M+HCOO]- 865.16800 274.7
[M+CH3COO]- 879.18365 277.8
[M+Na-2H]- 841.14447 298.3
[M]+ 820.16925 285.0
[M]- 820.17035 285.0
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.