CID 21627907

5,8-dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate

Structural Information

Molecular Formula
C19H18O7
SMILES
CC(=O)OC1=C(C=C(C2=C1OCC(C2=O)CC3=CC=C(C=C3)O)O)OC
InChI
InChI=1S/C19H18O7/c1-10(20)26-18-15(24-2)8-14(22)16-17(23)12(9-25-19(16)18)7-11-3-5-13(21)6-4-11/h3-6,8,12,21-22H,7,9H2,1-2H3
InChIKey
NXGGYXKVAVMQLL-UHFFFAOYSA-N
Compound name
[5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy-4-oxo-2,3-dihydrochromen-8-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.10526 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.112536 179.7
[M+Na]+ 381.094478 187.4
[M-H]- 357.097984 185.8
[M+NH4]+ 376.139083 190.9
[M+K]+ 397.068418 185.9
[M+H-H2O]+ 341.102520 171.7
[M+HCOO]- 403.103461 195.8
[M+CH3COO]- 417.119111 212.3
[M+Na-2H]- 379.079926 181.3
[M]+ 358.10471142 183.8
[M]- 358.10580858 183.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.