CID 21633679

Quercetagetin 4'-methyl ether

Structural Information

Molecular Formula
C16H12O8
SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)O)O
InChI
InChI=1S/C16H12O8/c1-23-9-3-2-6(4-7(9)17)16-15(22)14(21)11-10(24-16)5-8(18)12(19)13(11)20/h2-5,17-20,22H,1H3
InChIKey
RZOKLOALAAAKHW-UHFFFAOYSA-N
Compound name
3,5,6,7-tetrahydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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 170.4
[M+Na]+ 355.04244 181.3
[M-H]- 331.04594 174.4
[M+NH4]+ 350.08704 181.2
[M+K]+ 371.01638 179.0
[M+H-H2O]+ 315.05048 163.2
[M+HCOO]- 377.05142 186.5
[M+CH3COO]- 391.06707 202.5
[M+Na-2H]- 353.02789 173.8
[M]+ 332.05267 174.7
[M]- 332.05377 174.7
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