CID 121839

Docosahexaenoic acid ethyl ester

Structural Information

Molecular Formula
C24H36O2
SMILES
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC
InChI
InChI=1S/C24H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h5-6,8-9,11-12,14-15,17-18,20-21H,3-4,7,10,13,16,19,22-23H2,1-2H3
InChIKey
ITNKVODZACVXDS-UHFFFAOYSA-N
Compound name
ethyl docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

58
References

1996
Patents

356.27155 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.27883 196.2
[M+Na]+ 379.26077 198.4
[M-H]- 355.26427 193.7
[M+NH4]+ 374.30537 209.4
[M+K]+ 395.23471 190.6
[M+H-H2O]+ 339.26881 189.1
[M+HCOO]- 401.26975 215.1
[M+CH3COO]- 415.28540 215.5
[M+Na-2H]- 377.24622 192.8
[M]+ 356.27100 201.2
[M]- 356.27210 201.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe