CID 53427349

9,12-octadecadienoic acid (9z,12z)-, 12-[(2-ethylhexyl)oxy]-1-hexyl-12-oxododecyl ester

Structural Information

Molecular Formula
C44H82O4
SMILES
CCCCCCC(CCCCCCCCCCC(=O)OCC(CC)CCCC)OC(=O)CCCCCCCC=CCC=CCCCCC
InChI
InChI=1S/C44H82O4/c1-5-9-12-14-15-16-17-18-19-20-21-22-27-30-34-39-44(46)48-42(36-31-13-10-6-2)37-32-28-25-23-24-26-29-33-38-43(45)47-40-41(8-4)35-11-7-3/h15-16,18-19,41-42H,5-14,17,20-40H2,1-4H3
InChIKey
KOJBBXQLNBAYMZ-UHFFFAOYSA-N
Compound name
2-ethylhexyl 12-octadeca-9,12-dienoyloxyoctadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.62134 Da
Monoisotopic Mass

17.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.62862 276.8
[M+Na]+ 697.61056 283.2
[M-H]- 673.61406 262.5
[M+NH4]+ 692.65516 282.4
[M+K]+ 713.58450 287.7
[M+H-H2O]+ 657.61860 277.8
[M+HCOO]- 719.61954 276.6
[M+CH3COO]- 733.63519 281.8
[M+Na-2H]- 695.59601 259.9
[M]+ 674.62079 277.1
[M]- 674.62189 277.1
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.