CID 131759739

1-palmitoleoyl-2-a-linolenoyl-3-g-linolenoyl-glycerol

Structural Information

Molecular Formula
C55H92O6
SMILES
CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C55H92O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-21,24-28,33,36,52H,4-7,9-10,12-15,18,22-23,29-32,34-35,37-51H2,1-3H3/b11-8-,19-16-,20-17-,24-21-,27-25-,28-26-,36-33-/t52-/m0/s1
InChIKey
MELAWPQSFDECQK-UZMMADLWSA-N
Compound name
[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

848.6894 Da
Monoisotopic Mass

18.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.69668 310.6
[M+Na]+ 871.67862 312.3
[M+NH4]+ 866.72322 312.7
[M+K]+ 887.65256 315.3
[M-H]- 847.68212 297.1
[M+Na-2H]- 869.66407 306.8
[M]+ 848.68885 308.3
[M]- 848.68995 308.3
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.