CID 49776865

Chembl2048833

Structural Information

Molecular Formula
C19H16O6
SMILES
CCOC(=O)CC1=C2C(=CC(=C1)O)OC(=CC2=O)C3=CC=C(C=C3)O
InChI
InChI=1S/C19H16O6/c1-2-24-18(23)8-12-7-14(21)9-17-19(12)15(22)10-16(25-17)11-3-5-13(20)6-4-11/h3-7,9-10,20-21H,2,8H2,1H3
InChIKey
LMRSBJOFWPRFJK-UHFFFAOYSA-N
Compound name
ethyl 2-[7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

340.0947 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.10198 176.0
[M+Na]+ 363.08392 185.1
[M-H]- 339.08742 182.7
[M+NH4]+ 358.12852 188.0
[M+K]+ 379.05786 182.5
[M+H-H2O]+ 323.09196 167.9
[M+HCOO]- 385.09290 194.9
[M+CH3COO]- 399.10855 207.9
[M+Na-2H]- 361.06937 179.9
[M]+ 340.09415 181.0
[M]- 340.09525 181.0
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.