CID 4324871

2',5'-dimethoxyoctadecanophenone

Structural Information

Molecular Formula

C₂₆H₄₄O₃

SMILES

CCCCCCCCCCCCCCCCCC(=O)C1=C(C=CC(=C1)OC)OC

InChI

InChI=1S/C26H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(27)24-22-23(28-2)20-21-26(24)29-3/h20-22H,4-19H2,1-3H3

InChIKey

QKEKNFSRPLZSHY-UHFFFAOYSA-N

Compound name

1-(2,5-dimethoxyphenyl)octadecan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 404.32904 Da
Monoisotopic Mass: 10.0
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]+	405.336316	209.5
[M+Na]+	427.318258	211.2
[M-H]-	403.321764	210.4
[M+NH4]+	422.362863	220.6
[M+K]+	443.292198	206.7
[M+H-H2O]+	387.326300	200.5
[M+HCOO]-	449.327241	228.0
[M+CH3COO]-	463.342891	230.3
[M+Na-2H]-	425.303706	205.8
[M]+	404.32849142	219.3
[M]-	404.32958858	219.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe