CID 5482042

Urolithin d

Structural Information

Molecular Formula
C13H8O6
SMILES
C1=CC(=C(C2=C1C3=CC(=C(C=C3C(=O)O2)O)O)O)O
InChI
InChI=1S/C13H8O6/c14-8-2-1-5-6-3-9(15)10(16)4-7(6)13(18)19-12(5)11(8)17/h1-4,14-17H
InChIKey
NEZDQSKPNPRYAW-UHFFFAOYSA-N
Compound name
3,4,8,9-tetrahydroxybenzo[c]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

318
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.