CID 5281678

Patuletin

Structural Information

Molecular Formula
C16H12O8
SMILES
COC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C16H12O8/c1-23-16-9(19)5-10-11(13(16)21)12(20)14(22)15(24-10)6-2-3-7(17)8(18)4-6/h2-5,17-19,21-22H,1H3
InChIKey
JMIFIYIEXODVTO-UHFFFAOYSA-N
Compound name
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

40
References

294
Patents

332.05322 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.06050 172.2
[M+Na]+ 355.04244 186.4
[M+NH4]+ 350.08704 177.0
[M+K]+ 371.01638 183.2
[M-H]- 331.04594 174.6
[M+Na-2H]- 353.02789 175.7
[M]+ 332.05267 174.8
[M]- 332.05377 174.8
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