CID 5748562

Herbacetin 3,7,8-trimethyl ether

Structural Information

Molecular Formula
C18H16O7
SMILES
COC1=C(C2=C(C(=C1)O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)OC)OC
InChI
InChI=1S/C18H16O7/c1-22-12-8-11(20)13-14(21)18(24-3)15(25-17(13)16(12)23-2)9-4-6-10(19)7-5-9/h4-8,19-20H,1-3H3
InChIKey
IUKBSFKDMZKGMT-UHFFFAOYSA-N
Compound name
5-hydroxy-2-(4-hydroxyphenyl)-3,7,8-trimethoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

344.0896 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.09688 175.2
[M+Na]+ 367.07882 186.2
[M-H]- 343.08232 182.7
[M+NH4]+ 362.12342 187.6
[M+K]+ 383.05276 184.8
[M+H-H2O]+ 327.08686 167.0
[M+HCOO]- 389.08780 195.3
[M+CH3COO]- 403.10345 210.3
[M+Na-2H]- 365.06427 179.6
[M]+ 344.08905 183.6
[M]- 344.09015 183.6
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

No patent data available for this compound.