CID 131763630

1-g-linolenoyl-2-vaccenoyl-3-stearidonoyl-glycerol

Structural Information

Molecular Formula
C57H94O6
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C57H94O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-21,24-26,28-29,34-35,37-38,54H,4-6,8-9,11-15,18,22-23,27,30-33,36,39-53H2,1-3H3/b10-7-,19-16-,20-17-,24-21-,28-25-,29-26-,37-34-,38-35-/t54-/m1/s1
InChIKey
QBZHNEXIAYPMNL-CWLLUJAASA-N
Compound name
[(2S)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-11-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

874.705 Da
Monoisotopic Mass

19.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.71228 315.2
[M+Na]+ 897.69422 317.2
[M+NH4]+ 892.73882 317.3
[M+K]+ 913.66816 320.4
[M-H]- 873.69772 301.9
[M+Na-2H]- 895.67967 311.2
[M]+ 874.70445 313.1
[M]- 874.70555 313.1
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.