CID 6446385

Tetradecanoic acid, 3-(1,3-benzodioxol-5-yl)-1-(1,1-dimethylethyl)-2-propenyl ester

Structural Information

Molecular Formula
C28H44O4
SMILES
CCCCCCCCCCCCCC(=O)OC(/C=C/C1=CC2=C(C=C1)OCO2)C(C)(C)C
InChI
InChI=1S/C28H44O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-27(29)32-26(28(2,3)4)20-18-23-17-19-24-25(21-23)31-22-30-24/h17-21,26H,5-16,22H2,1-4H3/b20-18+
InChIKey
IYIYCFOSQIPRIQ-CZIZESTLSA-N
Compound name
[(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-yl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.32397 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.331246 222.9
[M+Na]+ 467.313188 223.9
[M-H]- 443.316694 225.8
[M+NH4]+ 462.357793 232.3
[M+K]+ 483.287128 221.3
[M+H-H2O]+ 427.321230 215.5
[M+HCOO]- 489.322171 235.9
[M+CH3COO]- 503.337821 233.5
[M+Na-2H]- 465.298636 220.2
[M]+ 444.32342142 231.5
[M]- 444.32451858 231.5
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.