CID 54690926

4-hydroxy-6,8-dimethyl-3-(3-oxo-1-phenyl-butyl)chromen-2-one

Structural Information

Molecular Formula

C₂₁H₂₀O₄

SMILES

CC1=CC(=C2C(=C1)C(=C(C(=O)O2)C(CC(=O)C)C3=CC=CC=C3)O)C

InChI

InChI=1S/C21H20O4/c1-12-9-13(2)20-17(10-12)19(23)18(21(24)25-20)16(11-14(3)22)15-7-5-4-6-8-15/h4-10,16,23H,11H2,1-3H3

InChIKey

JLJILQIHWQEADH-UHFFFAOYSA-N

Compound name

4-hydroxy-6,8-dimethyl-3-(3-oxo-1-phenylbutyl)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 336.13617 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	337.143446	178.6
[M+Na]+	359.125388	187.3
[M-H]-	335.128894	186.3
[M+NH4]+	354.169993	191.5
[M+K]+	375.099328	184.1
[M+H-H2O]+	319.133430	170.5
[M+HCOO]-	381.134371	196.9
[M+CH3COO]-	395.150021	213.0
[M+Na-2H]-	357.110836	180.5
[M]+	336.13562142	182.7
[M]-	336.13671858	182.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.