CID 131754940

1-pentadecanoyl-2-stearyl-3-osbondoyl-glycerol

Structural Information

Molecular Formula
C58H104O5
SMILES
CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C58H104O5/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/h16,19,25,27,30-31,34,37,43,46,56H,4-15,17-18,20-24,26,28-29,32-33,35-36,38-42,44-45,47-55H2,1-3H3/b19-16-,27-25-,31-30-,37-34-,46-43-/t56-/m0/s1
InChIKey
IZZRAXDYXSIOLT-QEIFABEVSA-N
Compound name
[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

880.7884 Da
Monoisotopic Mass

22.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.79568 317.3
[M+Na]+ 903.77762 322.2
[M-H]- 879.78112 299.4
[M+NH4]+ 898.82222 322.8
[M+K]+ 919.75156 330.4
[M+H-H2O]+ 863.78566 316.7
[M+HCOO]- 925.78660 316.9
[M+CH3COO]- 939.80225 315.6
[M+Na-2H]- 901.76307 295.6
[M]+ 880.78785 317.9
[M]- 880.78895 317.9
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.