CID 14122979

31930-67-3

Structural Information

Molecular Formula
C23H36O2
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=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/h7-8,10-11,13-14,16-17,19-20H,3-6,9,12,15,18,21-22H2,1-2H3/b8-7-,11-10-,14-13-,17-16-,20-19-
InChIKey
VQHJSIBYSWTMLS-NEUKSRIFSA-N
Compound name
methyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5687
References

0
Patents

344.27155 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.27883 193.5
[M+Na]+ 367.26077 195.7
[M-H]- 343.26427 191.1
[M+NH4]+ 362.30537 207.2
[M+K]+ 383.23471 188.8
[M+H-H2O]+ 327.26881 186.5
[M+HCOO]- 389.26975 212.5
[M+CH3COO]- 403.28540 213.9
[M+Na-2H]- 365.24622 190.6
[M]+ 344.27100 198.9
[M]- 344.27210 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

No patent data available for this compound.