CID 131765199

Tracylglycerol(22:2/22:6/20:5)

Structural Information

Molecular Formula
C67H104O6
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=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/C67H104O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,16-21,25-30,34,37-38,41,43,46-47,50,52,55,64H,4-7,10,13-15,22-24,31-33,35-36,39-40,42,44-45,48-49,51,53-54,56-63H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,41-38-,46-43-,50-47-,55-52-/t64-/m1/s1
InChIKey
LNAGBGJSALUSBQ-CLHNTQFGSA-N
Compound name
[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1004.78326 Da
Monoisotopic Mass

21.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1005.7905 330.4
[M+Na]+ 1027.7725 339.4
[M-H]- 1003.7760 319.0
[M+NH4]+ 1022.8171 341.2
[M+K]+ 1043.7464 347.2
[M+H-H2O]+ 987.78052 330.3
[M+HCOO]- 1049.7815 332.0
[M+CH3COO]- 1063.7971 330.6
[M+Na-2H]- 1025.7579 310.3
[M]+ 1004.7827 331.2
[M]- 1004.7838 331.2
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.