CID 131754669

1-pentadecanoyl-2-docosadienoyl-3-oleoyl-glycerol

Structural Information

Molecular Formula
C58H106O6
SMILES
CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C58H106O6/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/h16,19,25-27,31,55H,4-15,17-18,20-24,28-30,32-54H2,1-3H3/b19-16-,27-25-,31-26-/t55-/m0/s1
InChIKey
UJQAYELTSBRSML-WEYDMKCFSA-N
Compound name
[(2S)-1-[(Z)-octadec-9-enoyl]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

898.79895 Da
Monoisotopic Mass

23.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.80623 321.6
[M+Na]+ 921.78817 326.0
[M-H]- 897.79167 305.2
[M+NH4]+ 916.83277 329.3
[M+K]+ 937.76211 335.0
[M+H-H2O]+ 881.79621 321.8
[M+HCOO]- 943.79715 318.0
[M+CH3COO]- 957.81280 318.3
[M+Na-2H]- 919.77362 299.7
[M]+ 898.79840 323.2
[M]- 898.79950 323.2
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.