CID 131802042

Diacylglycerol(22:2/0:0/18:4)

Structural Information

Molecular Formula
C43H72O5
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)O
InChI
InChI=1S/C43H72O5/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/h6,8,11-14,17-19,23,27,29,41,44H,3-5,7,9-10,15-16,20-22,24-26,28,30-40H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,23-18-,29-27-/t41-/m0/s1
InChIKey
GRJUVGUIQWBDLN-FCDTXGFCSA-N
Compound name
[(2R)-2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
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]+ 669.545236 267.2
[M+Na]+ 691.527178 274.2
[M-H]- 667.530684 255.4
[M+NH4]+ 686.571783 271.0
[M+K]+ 707.501118 275.9
[M+H-H2O]+ 651.535220 266.9
[M+HCOO]- 713.536161 271.5
[M+CH3COO]- 727.551811 273.0
[M+Na-2H]- 689.512626 251.0
[M]+ 668.53741142 265.5
[M]- 668.53850858 265.5
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.