CID 53478439

Dg(22:4(7z,10z,13z,16z)/18:2(9z,12z)/0:0)

Structural Information

Molecular Formula
C43H72O5
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,25,27,41,44H,3-10,15-16,20,24,26,28-40H2,1-2H3/b13-11-,14-12-,19-17-,22-21-,23-18-,27-25-/t41-/m0/s1
InChIKey
PAEBSLIJYHGPGF-QBNBIVAASA-N
Compound name
[(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

668.53796 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.54524 269.4
[M+Na]+ 691.52718 271.9
[M+NH4]+ 686.57178 269.7
[M+K]+ 707.50112 272.4
[M-H]- 667.53068 256.9
[M+Na-2H]- 689.51263 268.4
[M]+ 668.53741 266.7
[M]- 668.53851 266.7
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.