CID 5386958

2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-3-methoxy-4h-chromen-4-one

Structural Information

Molecular Formula
C16H12O8
SMILES
COC1=C(OC2=C(C1=O)C(=CC(=C2O)O)O)C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C16H12O8/c1-23-16-13(22)11-9(19)5-10(20)12(21)15(11)24-14(16)6-2-3-7(17)8(18)4-6/h2-5,17-21H,1H3
InChIKey
WLHKPDQFOBROCS-UHFFFAOYSA-N
Compound name
2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-3-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

3
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