CID 21676258

7-hydroxy-3-(3-hydroxy-4-methoxybenzyl)-5-methoxy-4-chromanone

Structural Information

Molecular Formula
C18H18O6
SMILES
COC1=C(C=C(C=C1)CC2COC3=C(C2=O)C(=CC(=C3)O)OC)O
InChI
InChI=1S/C18H18O6/c1-22-14-4-3-10(6-13(14)20)5-11-9-24-16-8-12(19)7-15(23-2)17(16)18(11)21/h3-4,6-8,11,19-20H,5,9H2,1-2H3
InChIKey
DQWZEKHEHONAKP-UHFFFAOYSA-N
Compound name
7-hydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-5-methoxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.11035 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.11763 173.8
[M+Na]+ 353.09957 182.3
[M-H]- 329.10307 180.1
[M+NH4]+ 348.14417 186.5
[M+K]+ 369.07351 180.2
[M+H-H2O]+ 313.10761 166.0
[M+HCOO]- 375.10855 191.0
[M+CH3COO]- 389.12420 207.2
[M+Na-2H]- 351.08502 177.0
[M]+ 330.10980 177.6
[M]- 330.11090 177.6
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.