CID 53478522

Diacylglycerol(22:6n3/18:3n6)

Structural Information

Molecular Formula
C43H66O5
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\C/C=C\CC
InChI
InChI=1S/C43H66O5/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/h5,7,11-14,17-19,21-23,25,27-28,30-31,33,41,44H,3-4,6,8-10,15-16,20,24,26,29,32,34-40H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,27-25-,30-28-,33-31-/t41-/m0/s1
InChIKey
RTAMDSKHHWGJMG-HVANBCJVSA-N
Compound name
[(2S)-3-hydroxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]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

662.491 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.49828 262.7
[M+Na]+ 685.48022 266.7
[M+NH4]+ 680.52482 263.1
[M+K]+ 701.45416 266.9
[M-H]- 661.48372 252.6
[M+Na-2H]- 683.46567 263.1
[M]+ 662.49045 260.9
[M]- 662.49155 260.9
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.