CID 10545366

2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-6-methyl-4h-1-benzopyran-4-one

Structural Information

Molecular Formula
C18H16O7
SMILES
CC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC)OC
InChI
InChI=1S/C18H16O7/c1-8-12(23-2)7-13-14(15(8)21)16(22)18(24-3)17(25-13)9-4-5-10(19)11(20)6-9/h4-7,19-21H,1-3H3
InChIKey
CXBGNRLGDYQLEX-UHFFFAOYSA-N
Compound name
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-6-methylchromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

344.0896 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.09688 175.9
[M+Na]+ 367.07882 187.3
[M-H]- 343.08232 182.4
[M+NH4]+ 362.12342 187.9
[M+K]+ 383.05276 185.3
[M+H-H2O]+ 327.08686 168.2
[M+HCOO]- 389.08780 194.3
[M+CH3COO]- 403.10345 209.7
[M+Na-2H]- 365.06427 179.1
[M]+ 344.08905 183.0
[M]- 344.09015 183.0
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