CID 131766417

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

Structural Information

Molecular Formula
C67H102O6
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C67H102O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-64(73-67(70)61-58-55-52-49-46-43-40-35-30-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-39-37-34-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-30,33-34,36-37,41-42,44-45,50-51,53-54,64H,4-6,9,12-15,22-24,31-32,35,38-40,43,46-49,52,55-63H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-33-,37-34-,44-41-,45-42-,53-50-,54-51-
InChIKey
BGJSPRVCLCFONU-KQGCJGGQSA-N
Compound name
[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1002.76764 Da
Monoisotopic Mass

20.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1003.7749 329.3
[M+Na]+ 1025.7569 338.8
[M-H]- 1001.7604 318.7
[M+NH4]+ 1020.8015 340.4
[M+K]+ 1041.7308 346.2
[M+H-H2O]+ 985.76490 329.2
[M+HCOO]- 1047.7658 331.7
[M+CH3COO]- 1061.7815 329.7
[M+Na-2H]- 1023.7423 309.6
[M]+ 1002.7671 329.9
[M]- 1002.7682 329.9
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.