CID 131754946

Chebi:184767

Structural Information

Molecular Formula
C58H102O5
SMILES
CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C58H102O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-37-40-43-46-49-52-58(60)63-55-56(54-62-57(59)51-48-45-42-39-36-24-21-18-15-12-9-6-3)61-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,30-31,34,37,43,46,56H,4-6,8-9,11-15,17-18,20-24,26,28-29,32-33,35-36,38-42,44-45,47-55H2,1-3H3/b10-7-,19-16-,27-25-,31-30-,37-34-,46-43-/t56-/m0/s1
InChIKey
YYGWUUBOJGOPHF-ZYLISFBFSA-N
Compound name
[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

878.7727 Da
Monoisotopic Mass

21.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.77998 315.4
[M+Na]+ 901.76192 320.9
[M-H]- 877.76542 298.3
[M+NH4]+ 896.80652 321.2
[M+K]+ 917.73586 328.6
[M+H-H2O]+ 861.76996 314.8
[M+HCOO]- 923.77090 315.8
[M+CH3COO]- 937.78655 314.6
[M+Na-2H]- 899.74737 294.1
[M]+ 878.77215 315.7
[M]- 878.77325 315.7
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.