CID 501668

Chembl145083

Structural Information

Molecular Formula

C₁₈H₂₆O₃

SMILES

CCCCCCCC1(CC(=O)C2=C(O1)C=C(C=C2)OC)C

InChI

InChI=1S/C18H26O3/c1-4-5-6-7-8-11-18(2)13-16(19)15-10-9-14(20-3)12-17(15)21-18/h9-10,12H,4-8,11,13H2,1-3H3

InChIKey

NGVWKGZPIAQNOR-UHFFFAOYSA-N

Compound name

2-heptyl-7-methoxy-2-methyl-3H-chromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 290.1882 Da
Monoisotopic Mass: 5.0
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]+	291.19548	169.4
[M+Na]+	313.17742	176.3
[M-H]-	289.18092	174.0
[M+NH4]+	308.22202	187.3
[M+K]+	329.15136	174.3
[M+H-H2O]+	273.18546	162.8
[M+HCOO]-	335.18640	187.8
[M+CH3COO]-	349.20205	204.8
[M+Na-2H]-	311.16287	174.1
[M]+	290.18765	174.2
[M]-	290.18875	174.2

Literature stripe

literature stripe

Patent stripe

patents stripe