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
1
Annotation Hits

14
References

540
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