CID 131755942

1-stearoyl-2-vaccenoyl-3-linoleoyl-glycerol

Structural Information

Molecular Formula
C57H104O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C57H104O6/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/h16,19,21,24-25,28,54H,4-15,17-18,20,22-23,26-27,29-53H2,1-3H3/b19-16-,24-21-,28-25-/t54-/m1/s1
InChIKey
TVLMJMFKNWRCGI-HIAAHSCQSA-N
Compound name
[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

884.78326 Da
Monoisotopic Mass

22.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.79054 324.5
[M+Na]+ 907.77248 324.2
[M+NH4]+ 902.81708 326.5
[M+K]+ 923.74642 328.1
[M-H]- 883.77598 307.2
[M+Na-2H]- 905.75793 318.4
[M]+ 884.78271 320.9
[M]- 884.78381 320.9
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.