CID 116556

64131-24-4

Structural Information

Molecular Formula
C24H44O4
SMILES
CCCCCC=CCC=CCCCCCCCC(=O)OCC(CC)(CO)CO
InChI
InChI=1S/C24H44O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)28-22-24(4-2,20-25)21-26/h8-9,11-12,25-26H,3-7,10,13-22H2,1-2H3
InChIKey
QYKUGKXUCSXQBX-UHFFFAOYSA-N
Compound name
2,2-bis(hydroxymethyl)butyl octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.32397 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.33125 208.9
[M+Na]+ 419.31319 208.9
[M-H]- 395.31669 203.4
[M+NH4]+ 414.35779 202.5
[M+K]+ 435.28713 203.4
[M+H-H2O]+ 379.32123 202.0
[M+HCOO]- 441.32217 215.9
[M+CH3COO]- 455.33782 220.3
[M+Na-2H]- 417.29864 205.3
[M]+ 396.32342 215.5
[M]- 396.32452 215.5
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.