CID 131764325

Tracylglycerol(20:3n6/16:0/20:5)

Structural Information

Molecular Formula
C59H98O6
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C59H98O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-36-39-42-45-48-51-57(60)63-54-56(65-59(62)53-50-47-44-41-38-33-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-35-32-30-28-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-28,31-32,34-35,39,42,56H,4-6,8-9,11-15,18,21-24,29-30,33,36-38,40-41,43-55H2,1-3H3/b10-7-,19-16-,20-17-,27-25-,28-26-,34-31-,35-32-,42-39-/t56-/m1/s1
InChIKey
WLJIWFPLWNDHQL-HJGMDNAKSA-N
Compound name
[(2S)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

902.7363 Da
Monoisotopic Mass

20.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.74358 321.6
[M+Na]+ 925.72552 323.5
[M+NH4]+ 920.77012 323.7
[M+K]+ 941.69946 327.1
[M-H]- 901.72902 307.7
[M+Na-2H]- 923.71097 317.0
[M]+ 902.73575 319.4
[M]- 902.73685 319.4
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.