CID 131754675

1-pentadecanoyl-2-docosadienoyl-3-g-linolenoyl-glycerol

Structural Information

Molecular Formula
C58H102O6
SMILES
CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C58H102O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-31-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-27,31,36,39,55H,4-15,18,21-24,28-30,32-35,37-38,40-54H2,1-3H3/b19-16-,20-17-,27-25-,31-26-,39-36-/t55-/m0/s1
InChIKey
MALXJUBELQSDST-KRJGJYLPSA-N
Compound name
[(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

894.76764 Da
Monoisotopic Mass

21.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.77492 324.0
[M+Na]+ 917.75686 324.5
[M+NH4]+ 912.80146 326.0
[M+K]+ 933.73080 328.3
[M-H]- 893.76036 308.0
[M+Na-2H]- 915.74231 318.4
[M]+ 894.76709 320.9
[M]- 894.76819 320.9
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.