CID 131766047

Tracylglycerol(18:4/22:6/20:5)

Structural Information

Molecular Formula
C63H92O6
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C63H92O6/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/h7-12,16-21,25-29,31,33-35,38-40,42-44,47-48,51,60H,4-6,13-15,22-24,30,32,36-37,41,45-46,49-50,52-59H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,33-31-,34-27-,38-35-,42-39-,43-40-,47-44-,51-48-/t60-/m0/s1
InChIKey
TYSSJAWUBOSAGY-LUGOXRIXSA-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] (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

944.6894 Da
Monoisotopic Mass

17.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.69668 317.8
[M+Na]+ 967.67862 328.5
[M-H]- 943.68212 309.4
[M+NH4]+ 962.72322 329.3
[M+K]+ 983.65256 333.8
[M+H-H2O]+ 927.68666 318.0
[M+HCOO]- 989.68760 322.4
[M+CH3COO]- 1003.7033 318.8
[M+Na-2H]- 965.66407 299.8
[M]+ 944.68885 317.5
[M]- 944.68995 317.5
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.