CID 124202090

Urolithin a-3-o-glucuronide

Structural Information

Molecular Formula
C19H16O10
SMILES
C1=CC2=C(C=C1O)C(=O)OC3=C2C=CC(=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O
InChI
InChI=1S/C19H16O10/c20-7-1-3-9-10-4-2-8(6-12(10)28-18(26)11(9)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)
InChIKey
KXBXNRJGUDTJQS-UHFFFAOYSA-N
Compound name
3,4,5-trihydroxy-6-(8-hydroxy-6-oxobenzo[c]chromen-3-yl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

3
Patents

404.07434 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.08162 185.9
[M+Na]+ 427.06356 194.1
[M-H]- 403.06706 190.5
[M+NH4]+ 422.10816 192.5
[M+K]+ 443.03750 194.2
[M+H-H2O]+ 387.07160 177.6
[M+HCOO]- 449.07254 196.1
[M+CH3COO]- 463.08819 217.1
[M+Na-2H]- 425.04901 189.2
[M]+ 404.07379 189.7
[M]- 404.07489 189.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe