CID 501669

Chembl144829

Structural Information

Molecular Formula

C₁₇H₂₂O₃

SMILES

CC(=CCCC1(CC(=O)C2=C(O1)C=C(C=C2)OC)C)C

InChI

InChI=1S/C17H22O3/c1-12(2)6-5-9-17(3)11-15(18)14-8-7-13(19-4)10-16(14)20-17/h6-8,10H,5,9,11H2,1-4H3

InChIKey

PTLCCRHMOFLHDL-UHFFFAOYSA-N

Compound name

7-methoxy-2-methyl-2-(4-methylpent-3-enyl)-3H-chromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 274.1569 Da
Monoisotopic Mass: 3.9
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]+	275.164176	163.4
[M+Na]+	297.146118	170.9
[M-H]-	273.149624	168.4
[M+NH4]+	292.190723	181.9
[M+K]+	313.120058	169.0
[M+H-H2O]+	257.154160	157.5
[M+HCOO]-	319.155101	181.4
[M+CH3COO]-	333.170751	201.3
[M+Na-2H]-	295.131566	167.6
[M]+	274.15635142	166.5
[M]-	274.15744858	166.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.