CID 131754691

1-pentadecanoyl-2-adrenoyl-3-stearoyl-glycerol

Structural Information

Molecular Formula
C58H104O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C58H104O6/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/h16,19,25,27,29-30,34,37,55H,4-15,17-18,20-24,26,28,31-33,35-36,38-54H2,1-3H3/b19-16-,27-25-,30-29-,37-34-/t55-/m0/s1
InChIKey
TVOKYELEYWPQHJ-LMZBEZNESA-N
Compound name
[(2S)-1-octadecanoyloxy-3-pentadecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

896.78326 Da
Monoisotopic Mass

22.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.79054 319.6
[M+Na]+ 919.77248 324.6
[M-H]- 895.77598 304.0
[M+NH4]+ 914.81708 327.6
[M+K]+ 935.74642 333.2
[M+H-H2O]+ 879.78052 319.9
[M+HCOO]- 941.78146 316.9
[M+CH3COO]- 955.79711 317.4
[M+Na-2H]- 917.75793 298.2
[M]+ 896.78271 321.1
[M]- 896.78381 321.1
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.