CID 56937752

1-tridecanoyl-2-(9z,12z-octadecadienoyl)-3-(10z,13z,16z-docosatrienoyl)-sn-glycerol

Structural Information

Molecular Formula
C56H98O6
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C56H98O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-33-30-25-23-20-17-14-11-8-5-2/h16-17,19-20,24-26,28-30,53H,4-15,18,21-23,27,31-52H2,1-3H3/b19-16-,20-17-,26-24-,29-28-,30-25-/t53-/m1/s1
InChIKey
LIMJENCMPGVYCQ-CIYCHUMHSA-N
Compound name
[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-tridecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

866.7363 Da
Monoisotopic Mass

20.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.74358 311.9
[M+Na]+ 889.72552 317.8
[M-H]- 865.72902 297.8
[M+NH4]+ 884.77012 320.2
[M+K]+ 905.69946 325.1
[M+H-H2O]+ 849.73356 312.3
[M+HCOO]- 911.73450 310.7
[M+CH3COO]- 925.75015 311.4
[M+Na-2H]- 887.71097 291.7
[M]+ 866.73575 312.9
[M]- 866.73685 312.9
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.