CID 101461104

Urolithin m6

Structural Information

Molecular Formula
C13H8O6
SMILES
C1=CC2=C(C=C1O)OC(=O)C3=CC(=C(C(=C23)O)O)O
InChI
InChI=1S/C13H8O6/c14-5-1-2-6-9(3-5)19-13(18)7-4-8(15)11(16)12(17)10(6)7/h1-4,14-17H
InChIKey
LGXFTZDSEIQMMP-UHFFFAOYSA-N
Compound name
3,8,9,10-tetrahydroxybenzo[c]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

171
Patents

260.03207 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.03935 149.8
[M+Na]+ 283.02129 162.6
[M-H]- 259.02479 153.0
[M+NH4]+ 278.06589 165.6
[M+K]+ 298.99523 159.4
[M+H-H2O]+ 243.02933 144.0
[M+HCOO]- 305.03027 168.2
[M+CH3COO]- 319.04592 189.1
[M+Na-2H]- 281.00674 158.2
[M]+ 260.03152 154.0
[M]- 260.03262 154.0
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