CID 131755971

Tg(18:0/18:1(9z)/18:3(9z,12z,15z))

Structural Information

Molecular Formula
C57H102O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27-28,30,54H,4-6,8-9,11-15,17-18,20-24,26,29,31-53H2,1-3H3/b10-7-,19-16-,28-25-,30-27-/t54-/m1/s1
InChIKey
BRLGHZXETDWABO-FCTLATDHSA-N
Compound name
[(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

0
Patents

882.76764 Da
Monoisotopic Mass

22.0
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

literature stripe

Patent stripe

No patent data available for this compound.