CID 10783637

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-dimethyl-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)C)O
InChI
InChI=1S/C18H16O7/c1-7-13(21)8(2)16-12(14(7)22)15(23)18(24-3)17(25-16)9-4-5-10(19)11(20)6-9/h4-6,19-22H,1-3H3
InChIKey
WRASMIGJWWJAAJ-UHFFFAOYSA-N
Compound name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-dimethylchromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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 176.8
[M+Na]+ 367.07882 188.5
[M-H]- 343.08232 182.2
[M+NH4]+ 362.12342 188.3
[M+K]+ 383.05276 185.9
[M+H-H2O]+ 327.08686 169.5
[M+HCOO]- 389.08780 193.5
[M+CH3COO]- 403.10345 209.3
[M+Na-2H]- 365.06427 178.7
[M]+ 344.08905 182.5
[M]- 344.09015 182.5
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