CID 14122980

108698-02-8

Structural Information

Molecular Formula
C23H36O2
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC
InChI
InChI=1S/C23H36O2/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/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-22H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-
InChIKey
PTFHIRHGARALFY-JEBPEJKESA-N
Compound name
methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

344.27155 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.278826 193.5
[M+Na]+ 367.260768 195.7
[M-H]- 343.264274 191.1
[M+NH4]+ 362.305373 207.2
[M+K]+ 383.234708 188.8
[M+H-H2O]+ 327.268810 186.5
[M+HCOO]- 389.269751 212.5
[M+CH3COO]- 403.285401 213.9
[M+Na-2H]- 365.246216 190.6
[M]+ 344.27100142 198.9
[M]- 344.27209858 198.9
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