CID 39513

4,7-dimethoxy-2,3-dimethyl-6-hexadecanoylbenzofuran

Structural Information

Molecular Formula

C₂₈H₄₄O₄

SMILES

CCCCCCCCCCCCCCCC(=O)C1=CC(=C2C(=C(OC2=C1OC)C)C)OC

InChI

InChI=1S/C28H44O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(29)23-20-25(30-4)26-21(2)22(3)32-28(26)27(23)31-5/h20H,6-19H2,1-5H3

InChIKey

QNHQHTBAPCYVPH-UHFFFAOYSA-N

Compound name

1-(4,7-dimethoxy-2,3-dimethyl-1-benzofuran-6-yl)hexadecan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 444.32397 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]+	445.331246	219.4
[M+Na]+	467.313188	225.0
[M-H]-	443.316694	223.4
[M+NH4]+	462.357793	231.2
[M+K]+	483.287128	221.0
[M+H-H2O]+	427.321230	211.5
[M+HCOO]-	489.322171	238.3
[M+CH3COO]-	503.337821	238.9
[M+Na-2H]-	465.298636	215.2
[M]+	444.32342142	233.8
[M]-	444.32451858	233.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.