CID 131763163

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

Structural Information

Molecular Formula
C61H116O5
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C61H116O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-37-40-43-46-49-52-55-61(63)66-59(57-64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)58-65-60(62)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h18,21,27,33,59H,4-17,19-20,22-26,28-32,34-58H2,1-3H3/b21-18-,33-27-/t59-/m1/s1
InChIKey
PZMSAQJXASOAPE-FMZYJFPSSA-N
Compound name
[(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecoxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

928.88226 Da
Monoisotopic Mass

26.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.88954 332.3
[M+Na]+ 951.87148 335.0
[M-H]- 927.87498 310.9
[M+NH4]+ 946.91608 337.0
[M+K]+ 967.84542 345.7
[M+H-H2O]+ 911.87952 331.3
[M+HCOO]- 973.88046 328.4
[M+CH3COO]- 987.89611 325.8
[M+Na-2H]- 949.85693 308.0
[M]+ 928.88171 333.9
[M]- 928.88281 333.9
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.