CID 131762846

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

Structural Information

Molecular Formula
C73H126O6
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)CCCCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C73H126O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-39-42-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-41-38-33-30-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,25-30,38,41,47,50,56,59,70H,4-8,10-11,13-17,19-20,22-24,31-37,39-40,42-46,48-49,51-55,57-58,60-69H2,1-3H3/b12-9-,21-18-,28-25-,29-26-,30-27-,41-38-,50-47-,59-56-/t70-/m1/s1
InChIKey
MPIUXCUWCQONEC-BMCNDZFWSA-N
Compound name
[(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropyl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1098.9554 Da
Monoisotopic Mass

27.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1099.9627 352.9
[M+Na]+ 1121.9446 358.0
[M-H]- 1097.9481 335.3
[M+NH4]+ 1116.9892 362.2
[M+K]+ 1137.9186 370.7
[M+H-H2O]+ 1081.9527 352.2
[M+HCOO]- 1143.9536 348.4
[M+CH3COO]- 1157.9693 349.0
[M+Na-2H]- 1119.9301 328.7
[M]+ 1098.9549 356.0
[M]- 1098.9559 356.0
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.