CID 53478466

Diacylglycerol(22:5n6/18:3n6)

Structural Information

Molecular Formula
C43H68O5
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](CO)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C43H68O5/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/h11-14,17-19,21-23,25,27-28,30-31,33,41,44H,3-10,15-16,20,24,26,29,32,34-40H2,1-2H3/b13-11-,14-12-,19-17-,22-21-,23-18-,27-25-,30-28-,33-31-/t41-/m0/s1
InChIKey
QJILYSBCULYPGO-OUKDIYLQSA-N
Compound name
[(2S)-3-hydroxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

664.50665 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.51393 263.7
[M+Na]+ 687.49587 271.9
[M-H]- 663.49937 253.5
[M+NH4]+ 682.54047 268.2
[M+K]+ 703.46981 272.6
[M+H-H2O]+ 647.50391 263.5
[M+HCOO]- 709.50485 269.7
[M+CH3COO]- 723.52050 270.6
[M+Na-2H]- 685.48132 248.5
[M]+ 664.50610 261.6
[M]- 664.50720 261.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.