CID 56938279

1-tetradecanoyl-2-eicosanoyl-3-(10z,13z,16z-docosatrienoyl)-sn-glycerol

Structural Information

Molecular Formula
C59H108O6
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C59H108O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-33-30-27-25-23-20-17-14-11-8-5-2/h16,19,24,26,29,31,56H,4-15,17-18,20-23,25,27-28,30,32-55H2,1-3H3/b19-16-,26-24-,31-29-/t56-/m1/s1
InChIKey
GXDXCMLJKUWMTJ-SLAXFIRKSA-N
Compound name
[(2R)-2-icosanoyloxy-3-tetradecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

912.8146 Da
Monoisotopic Mass

24.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.82188 324.5
[M+Na]+ 935.80382 328.7
[M-H]- 911.80732 307.7
[M+NH4]+ 930.84842 332.2
[M+K]+ 951.77776 338.2
[M+H-H2O]+ 895.81186 324.6
[M+HCOO]- 957.81280 320.5
[M+CH3COO]- 971.82845 320.8
[M+Na-2H]- 933.78927 302.3
[M]+ 912.81405 326.3
[M]- 912.81515 326.3
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.