CID 131765175

1-docosadienoyl-2-eicsoatetraenoyl-3-stearyl-glycerol

Structural Information

Molecular Formula
C63H112O5
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C63H112O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-35-38-41-44-47-50-53-56-62(64)67-60-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)68-63(65)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-26,28-29,36,39,61H,4-7,9-10,12-15,18,21-24,27,30-35,37-38,40-60H2,1-3H3/b11-8-,19-16-,20-17-,28-25-,29-26-,39-36-/t61-/m1/s1
InChIKey
KUKXRUGYPUGLNB-IVFZQLKYSA-N
Compound name
[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

948.85095 Da
Monoisotopic Mass

24.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.85823 335.7
[M+Na]+ 971.84017 336.2
[M+NH4]+ 966.88477 336.3
[M+K]+ 987.81411 340.6
[M-H]- 947.84367 316.5
[M+Na-2H]- 969.82562 328.4
[M]+ 948.85040 331.7
[M]- 948.85150 331.7
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.