CID 53478524

Diacylglycerol(22:6/18:4)

Structural Information

Molecular Formula
C43H64O5
SMILES
CC/C=C\C/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\C/C=C\CC
InChI
InChI=1S/C43H64O5/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/h5-8,11-14,17-19,21-23,25,27-28,30-31,33,41,44H,3-4,9-10,15-16,20,24,26,29,32,34-40H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,27-25-,30-28-,33-31-/t41-/m0/s1
InChIKey
QJFAPVLDILEWRF-XMYMBRPUSA-N
Compound name
[(2S)-3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

660.4754 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.48268 260.6
[M+Na]+ 683.46462 270.0
[M-H]- 659.46812 252.1
[M+NH4]+ 678.50922 265.8
[M+K]+ 699.43856 269.8
[M+H-H2O]+ 643.47266 260.5
[M+HCOO]- 705.47360 268.3
[M+CH3COO]- 719.48925 268.2
[M+Na-2H]- 681.45007 246.3
[M]+ 660.47485 258.1
[M]- 660.47595 258.1
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.