CID 131755951

1-stearoyl-2-vaccenoyl-3-stearidonoyl-glycerol

Structural Information

Molecular Formula
C57H100O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C57H100O6/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/h7,10,16,19,21,24-25,28,34,37,54H,4-6,8-9,11-15,17-18,20,22-23,26-27,29-33,35-36,38-53H2,1-3H3/b10-7-,19-16-,24-21-,28-25-,37-34-/t54-/m1/s1
InChIKey
AHASBULBODWAPU-CUIPNJCHSA-N
Compound name
[(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

880.752 Da
Monoisotopic Mass

21.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.75928 314.8
[M+Na]+ 903.74122 320.6
[M-H]- 879.74472 300.4
[M+NH4]+ 898.78582 323.2
[M+K]+ 919.71516 328.3
[M+H-H2O]+ 863.74926 315.2
[M+HCOO]- 925.75020 313.2
[M+CH3COO]- 939.76585 313.9
[M+Na-2H]- 901.72667 294.3
[M]+ 880.75145 315.9
[M]- 880.75255 315.9
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.