CID 131756477

1-stearoyl-2-stearyl-3-docosahexaenoyl-glycerol

Structural Information

Molecular Formula
C61H108O5
SMILES
CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C61H108O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-37-40-43-46-49-52-55-61(63)66-58-59(64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)57-65-60(62)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h7,10,16,19,25,28,31-32,37,40,46,49,59H,4-6,8-9,11-15,17-18,20-24,26-27,29-30,33-36,38-39,41-45,47-48,50-58H2,1-3H3/b10-7-,19-16-,28-25-,32-31-,40-37-,49-46-/t59-/m0/s1
InChIKey
ROIRYNZZWKZHMR-XAPRIEACSA-N
Compound name
[(2S)-3-octadecanoyloxy-2-octadecoxypropyl] (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

920.8197 Da
Monoisotopic Mass

23.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.82698 329.6
[M+Na]+ 943.80892 330.3
[M+NH4]+ 938.85352 330.2
[M+K]+ 959.78286 334.3
[M-H]- 919.81242 311.0
[M+Na-2H]- 941.79437 322.9
[M]+ 920.81915 325.8
[M]- 920.82025 325.8
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.