CID 6442386

Methyl docosahexaenoate

Structural Information

Molecular Formula
C23H34O2
SMILES
CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)OC
InChI
InChI=1S/C23H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h11-22H,3-10H2,1-2H3/b12-11+,14-13+,16-15+,18-17+,20-19+,22-21+
InChIKey
LUYYTKKXYNRVHQ-TYYHYDAASA-N
Compound name
methyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

232
Patents

342.2559 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.26318 194.1
[M+Na]+ 365.24512 201.3
[M+NH4]+ 360.28972 191.4
[M+K]+ 381.21906 191.5
[M-H]- 341.24862 191.0
[M+Na-2H]- 363.23057 192.7
[M]+ 342.25535 193.6
[M]- 342.25645 193.6
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