CID 131762831

Tracylglycerol(24:1/22:1/22:6)

Structural Information

Molecular Formula
C71H122O6
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C71H122O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-38-40-43-46-49-52-55-58-61-64-70(73)76-67-68(77-71(74)65-62-59-56-53-50-47-44-41-37-33-30-27-24-21-18-15-12-9-6-3)66-75-69(72)63-60-57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,25-30,36,39,45,48,54,57,68H,4-7,9-10,12-16,18-19,21-24,31-35,37-38,40-44,46-47,49-53,55-56,58-67H2,1-3H3/b11-8-,20-17-,28-25-,29-26-,30-27-,39-36-,48-45-,57-54-/t68-/m1/s1
InChIKey
AVBCEYZTPYUGAM-KMTGEPQNSA-N
Compound name
[(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(Z)-docos-13-enoyl]oxypropyl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1070.9242 Da
Monoisotopic Mass

26.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1071.9315 347.9
[M+Na]+ 1093.9134 353.2
[M-H]- 1069.9169 330.9
[M+NH4]+ 1088.9580 357.1
[M+K]+ 1109.8874 365.1
[M+H-H2O]+ 1053.9215 347.3
[M+HCOO]- 1115.9224 344.0
[M+CH3COO]- 1129.9381 344.5
[M+Na-2H]- 1091.8989 324.3
[M]+ 1070.9237 350.5
[M]- 1070.9247 350.5
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.