CID 5320287

Ombuin

Structural Information

Molecular Formula
C17H14O7
SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)O)O
InChI
InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3
InChIKey
BWORNNDZQGOKBY-UHFFFAOYSA-N
Compound name
3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

21
References

136
Patents

330.07394 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.08122 172.4
[M+Na]+ 353.06316 187.7
[M+NH4]+ 348.10776 178.3
[M+K]+ 369.03710 182.8
[M-H]- 329.06666 176.2
[M+Na-2H]- 351.04861 177.5
[M]+ 330.07339 175.6
[M]- 330.07449 175.6
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