CID 56940084

1-(9z,12z-octadecadienoyl)-2-(6z,9z,12z-octadecatrienoyl)-3-(10z,13z,16z-docosatrienoyl)-sn-glycerol

Structural Information

Molecular Formula
C61H102O6
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C61H102O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h16-21,25-28,30-33,40,43,58H,4-15,22-24,29,34-39,41-42,44-57H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,31-30-,32-26-,33-27-,43-40-/t58-/m1/s1
InChIKey
IHNGTSYCLIKEGY-URMDSUSYSA-N
Compound name
[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

930.76764 Da
Monoisotopic Mass

21.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 931.77492 321.1
[M+Na]+ 953.75686 328.0
[M-H]- 929.76036 307.7
[M+NH4]+ 948.80146 330.4
[M+K]+ 969.73080 335.9
[M+H-H2O]+ 913.76490 321.3
[M+HCOO]- 975.76584 320.7
[M+CH3COO]- 989.78149 320.8
[M+Na-2H]- 951.74231 300.6
[M]+ 930.76709 322.1
[M]- 930.76819 322.1
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.