CID 131762235

Tracylglycerol(22:1/24:0/18:2)

Structural Information

Molecular Formula
C67H124O6
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C67H124O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-35-37-40-43-46-49-52-55-58-61-67(70)73-64(62-71-65(68)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h18,21,26-27,29,38,64H,4-17,19-20,22-25,28,30-37,39-63H2,1-3H3/b21-18-,29-26-,38-27-/t64-/m1/s1
InChIKey
ZHLOQSNUSVLJCL-WCHXYDRGSA-N
Compound name
[(2S)-1-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1024.9398 Da
Monoisotopic Mass

28.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1025.9471 346.9
[M+Na]+ 1047.9290 349.8
[M-H]- 1023.9325 327.2
[M+NH4]+ 1042.9736 354.6
[M+K]+ 1063.9030 362.5
[M+H-H2O]+ 1007.9371 346.4
[M+HCOO]- 1069.9380 340.2
[M+CH3COO]- 1083.9537 339.6
[M+Na-2H]- 1045.9145 322.0
[M]+ 1024.9393 349.9
[M]- 1024.9403 349.9
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.