CID 21676257

3-(3,4-dihydroxybenzyl)-7-hydroxy-5-methoxy-4-chromanone

Structural Information

Molecular Formula
C17H16O6
SMILES
COC1=CC(=CC2=C1C(=O)C(CO2)CC3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C17H16O6/c1-22-14-6-11(18)7-15-16(14)17(21)10(8-23-15)4-9-2-3-12(19)13(20)5-9/h2-3,5-7,10,18-20H,4,8H2,1H3
InChIKey
MEVZQUMOUGNZRF-UHFFFAOYSA-N
Compound name
3-[(3,4-dihydroxyphenyl)methyl]-7-hydroxy-5-methoxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.0947 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.10198 169.7
[M+Na]+ 339.08392 178.1
[M-H]- 315.08742 174.8
[M+NH4]+ 334.12852 182.2
[M+K]+ 355.05786 175.4
[M+H-H2O]+ 299.09196 162.3
[M+HCOO]- 361.09290 185.6
[M+CH3COO]- 375.10855 202.2
[M+Na-2H]- 337.06937 172.9
[M]+ 316.09415 171.3
[M]- 316.09525 171.3
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.