CID 6446385

D 442

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]+ 445.33125 222.9
[M+Na]+ 467.31319 223.9
[M-H]- 443.31669 225.8
[M+NH4]+ 462.35779 232.3
[M+K]+ 483.28713 221.3
[M+H-H2O]+ 427.32123 215.5
[M+HCOO]- 489.32217 235.9
[M+CH3COO]- 503.33782 233.5
[M+Na-2H]- 465.29864 220.2
[M]+ 444.32342 231.5
[M]- 444.32452 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.