CID 131765691

1-a-linolenoyl-2-myristoyl-3-stearidonoyl-glycerol

Structural Information

Molecular Formula
C53H88O6
SMILES
CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C53H88O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-27,31,33,50H,4-6,9,12-15,18,21-23,28-30,32,34-49H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,26-24-,27-25-,33-31-/t50-/m1/s1
InChIKey
WMBZGZACBLXLNC-CSVQTHTASA-N
Compound name
[(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-tetradecanoyloxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

820.6581 Da
Monoisotopic Mass

17.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.66538 304.0
[M+Na]+ 843.64732 306.0
[M+NH4]+ 838.69192 306.2
[M+K]+ 859.62126 308.6
[M-H]- 819.65082 291.2
[M+Na-2H]- 841.63277 300.9
[M]+ 820.65755 301.9
[M]- 820.65865 301.9
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.