CID 18504424

Urolithin m5

Structural Information

Molecular Formula
C13H8O7
SMILES
C1=CC(=C(C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O)O)O
InChI
InChI=1S/C13H8O7/c14-6-2-1-4-8-5(3-7(15)9(16)11(8)18)13(19)20-12(4)10(6)17/h1-3,14-18H
InChIKey
ZELMDXUEWHBWPN-UHFFFAOYSA-N
Compound name
3,4,8,9,10-pentahydroxybenzo[c]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

227
Patents

276.027 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.03428 153.4
[M+Na]+ 299.01622 166.3
[M-H]- 275.01972 155.6
[M+NH4]+ 294.06082 167.9
[M+K]+ 314.99016 163.3
[M+H-H2O]+ 259.02426 147.7
[M+HCOO]- 321.02520 170.3
[M+CH3COO]- 335.04085 191.1
[M+Na-2H]- 297.00167 160.7
[M]+ 276.02645 157.8
[M]- 276.02755 157.8
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