CID 131765910

Tracylglycerol(18:4/22:0/20:5)

Structural Information

Molecular Formula
C63H104O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C63H104O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,29,34-35,38,40,43-44,47,60H,4-7,10,13-16,19,22-25,28,30-33,36-37,39,41-42,45-46,48-59H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,29-26-,34-27-,38-35-,43-40-,47-44-/t60-/m0/s1
InChIKey
PWMCWAZYXBHOKR-HLGYKAKVSA-N
Compound name
[(2S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

956.78326 Da
Monoisotopic Mass

21.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.79054 325.1
[M+Na]+ 979.77248 332.3
[M-H]- 955.77598 311.8
[M+NH4]+ 974.81708 334.7
[M+K]+ 995.74642 340.5
[M+H-H2O]+ 939.78052 325.2
[M+HCOO]- 1001.7815 324.8
[M+CH3COO]- 1015.7971 324.7
[M+Na-2H]- 977.75793 304.4
[M]+ 956.78271 326.2
[M]- 956.78381 326.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.