CID 56939776

1-(9z-heptadecenoyl)-2-(9z,12z-octadecadienoyl)-3-9z-nonadecenoyl-sn-glycerol

Structural Information

Molecular Formula
C57H102O6
SMILES
CCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h17,20,24,26-30,54H,4-16,18-19,21-23,25,31-53H2,1-3H3/b20-17-,27-24-,29-26-,30-28-/t54-/m1/s1
InChIKey
QJELFDUXRDPSGE-OIXZOKCLSA-N
Compound name
[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-nonadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

882.76764 Da
Monoisotopic Mass

21.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.77492 316.7
[M+Na]+ 905.75686 321.8
[M-H]- 881.76036 301.5
[M+NH4]+ 900.80146 324.7
[M+K]+ 921.73080 330.0
[M+H-H2O]+ 865.76490 317.0
[M+HCOO]- 927.76584 314.3
[M+CH3COO]- 941.78149 314.9
[M+Na-2H]- 903.74231 295.6
[M]+ 882.76709 318.0
[M]- 882.76819 318.0
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.