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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.33125 219.4
[M+Na]+ 467.31319 225.0
[M-H]- 443.31669 223.4
[M+NH4]+ 462.35779 231.2
[M+K]+ 483.28713 221.0
[M+H-H2O]+ 427.32123 211.5
[M+HCOO]- 489.32217 238.3
[M+CH3COO]- 503.33782 238.9
[M+Na-2H]- 465.29864 215.2
[M]+ 444.32342 233.8
[M]- 444.32452 233.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.