CID 116556

Dtxsid2070057

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 206.8
[M+Na]+ 419.31319 211.2
[M+NH4]+ 414.35779 204.6
[M+K]+ 435.28713 204.1
[M-H]- 395.31669 193.6
[M+Na-2H]- 417.29864 203.5
[M]+ 396.32342 205.4
[M]- 396.32452 205.4
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.