CID 56936501

1,2-ditridecanoyl-3-(6z,9z,12z-octadecatrienoyl)-sn-glycerol

Structural Information

Molecular Formula
C47H84O6
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCC
InChI
InChI=1S/C47H84O6/c1-4-7-10-13-16-19-22-23-24-25-26-29-31-34-37-40-46(49)52-43-44(53-47(50)41-38-35-32-28-21-18-15-12-9-6-3)42-51-45(48)39-36-33-30-27-20-17-14-11-8-5-2/h16,19,23-24,26,29,44H,4-15,17-18,20-22,25,27-28,30-43H2,1-3H3/b19-16-,24-23-,29-26-/t44-/m1/s1
InChIKey
GMPLQWMBPJILKR-HSFWOAQSSA-N
Compound name
[(2R)-2,3-di(tridecanoyloxy)propyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

744.6268 Da
Monoisotopic Mass

17.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.63408 288.1
[M+Na]+ 767.61602 294.3
[M-H]- 743.61952 275.7
[M+NH4]+ 762.66062 295.9
[M+K]+ 783.58996 298.8
[M+H-H2O]+ 727.62406 289.3
[M+HCOO]- 789.62500 288.5
[M+CH3COO]- 803.64065 290.5
[M+Na-2H]- 765.60147 270.2
[M]+ 744.62625 288.8
[M]- 744.62735 288.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.