CID 155886656

Diosmetin-3',7-diglucuronide

Structural Information

Molecular Formula
C28H28O18
SMILES
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O
InChI
InChI=1S/C28H28O18/c1-41-12-3-2-8(4-14(12)44-28-22(36)18(32)20(34)24(46-28)26(39)40)13-7-11(30)16-10(29)5-9(6-15(16)43-13)42-27-21(35)17(31)19(33)23(45-27)25(37)38/h2-7,17-24,27-29,31-36H,1H3,(H,37,38)(H,39,40)
InChIKey
JBZAJCHQSCNMOJ-UHFFFAOYSA-N
Compound name
6-[2-[3-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-4-methoxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.12756 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.13484 240.1
[M+Na]+ 675.11678 241.4
[M+NH4]+ 670.16138 240.9
[M+K]+ 691.09072 247.1
[M-H]- 651.12028 234.7
[M+Na-2H]- 673.10223 261.9
[M]+ 652.12701 239.0
[M]- 652.12811 239.0
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.