CID 131802067

Diacylglycerol(18:4/0:0/22:5)

Structural Information

Molecular Formula
C43H66O5
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O
InChI
InChI=1S/C43H66O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-40-41(44)39-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26-29,41,44H,3-4,9-10,15-16,20,24-25,30-40H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-/t41-/m1/s1
InChIKey
OPOHYBZBKCPHGQ-PELMJEPSSA-N
Compound name
[(2S)-2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

662.491 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.49828 262.1
[M+Na]+ 685.48022 270.9
[M-H]- 661.48372 252.7
[M+NH4]+ 680.52482 266.9
[M+K]+ 701.45416 271.2
[M+H-H2O]+ 645.48826 262.0
[M+HCOO]- 707.48920 269.0
[M+CH3COO]- 721.50485 269.4
[M+Na-2H]- 683.46567 247.4
[M]+ 662.49045 259.8
[M]- 662.49155 259.8
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.