CID 131765206

1-docosadienoyl-2-stearyl-3-a-linolenoyl-glycerol

Structural Information

Molecular Formula
C61H110O5
SMILES
CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C61H110O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-37-40-43-46-49-52-55-61(63)66-58-59(64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)57-65-60(62)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h9,12,16,18-19,21,25,27-28,33,59H,4-8,10-11,13-15,17,20,22-24,26,29-32,34-58H2,1-3H3/b12-9-,19-16-,21-18-,28-25-,33-27-/t59-/m1/s1
InChIKey
CKFPAWYIWLWION-AQWXWXAISA-N
Compound name
[(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

922.8353 Da
Monoisotopic Mass

23.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 923.84258 331.3
[M+Na]+ 945.82452 331.5
[M+NH4]+ 940.86912 331.9
[M+K]+ 961.79846 335.7
[M-H]- 921.82802 312.0
[M+Na-2H]- 943.80997 324.2
[M]+ 922.83475 327.2
[M]- 922.83585 327.2
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.