CID 5352978

301-01-9

Structural Information

Molecular Formula
C23H34O2
SMILES
CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=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/h4-5,7-8,10-11,13-14,16-17,19-20H,3,6,9,12,15,18,21-22H2,1-2H3/b5-4+,8-7+,11-10+,14-13+,17-16+,20-19+
InChIKey
VCDLWFYODNTQOT-DMGWNJAXSA-N
Compound name
methyl (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

34
Patents

342.2559 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.26318 191.8
[M+Na]+ 365.24512 194.4
[M-H]- 341.24862 189.5
[M+NH4]+ 360.28972 205.6
[M+K]+ 381.21906 186.9
[M+H-H2O]+ 325.25316 184.9
[M+HCOO]- 387.25410 211.1
[M+CH3COO]- 401.26975 212.5
[M+Na-2H]- 363.23057 189.0
[M]+ 342.25535 196.4
[M]- 342.25645 196.4
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