CID 54690927

4-hydroxy-3-[1-(4-methoxyphenyl)-3-oxo-butyl]-6-methyl-chromen-2-one

Structural Information

Molecular Formula
C21H20O5
SMILES
CC1=CC2=C(C=C1)OC(=O)C(=C2O)C(CC(=O)C)C3=CC=C(C=C3)OC
InChI
InChI=1S/C21H20O5/c1-12-4-9-18-17(10-12)20(23)19(21(24)26-18)16(11-13(2)22)14-5-7-15(25-3)8-6-14/h4-10,16,23H,11H2,1-3H3
InChIKey
XJNHUBMNJHVJTI-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[1-(4-methoxyphenyl)-3-oxobutyl]-6-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.13107 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.13835 181.7
[M+Na]+ 375.12029 190.2
[M-H]- 351.12379 189.4
[M+NH4]+ 370.16489 193.8
[M+K]+ 391.09423 187.7
[M+H-H2O]+ 335.12833 173.3
[M+HCOO]- 397.12927 200.2
[M+CH3COO]- 411.14492 215.3
[M+Na-2H]- 373.10574 183.7
[M]+ 352.13052 187.2
[M]- 352.13162 187.2
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.