CID 131763070

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

Structural Information

Molecular Formula
C71H112O6
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)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C71H112O6/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/h8-9,11-12,17-18,20-21,25-30,36-37,39,41,45,47-48,50,54,56-57,59,68H,4-7,10,13-16,19,22-24,31-35,38,40,42-44,46,49,51-53,55,58,60-67H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,28-25-,29-26-,30-27-,39-36-,41-37-,48-45-,50-47-,57-54-,59-56-/t68-/m1/s1
InChIKey
IWPGRUJGNSUTGA-SPPIYLOYSA-N
Compound name
[(2S)-2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propyl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1060.846 Da
Monoisotopic Mass

23.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1061.8533 340.6
[M+Na]+ 1083.8352 348.9
[M-H]- 1059.8387 327.7
[M+NH4]+ 1078.8798 351.3
[M+K]+ 1099.8092 358.4
[M+H-H2O]+ 1043.8433 340.2
[M+HCOO]- 1105.8442 340.9
[M+CH3COO]- 1119.8599 340.1
[M+Na-2H]- 1081.8207 319.3
[M]+ 1060.8455 342.1
[M]- 1060.8465 342.1
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.