CID 131759881

1-palmitoleoyl-2-stearyl-3-eicosapentaenoyl-glycerol

Structural Information

Molecular Formula
C57H100O5
SMILES
CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C57H100O5/c1-4-7-10-13-16-19-22-25-27-29-30-33-36-39-42-45-48-51-57(59)62-54-55(53-61-56(58)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)60-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,21,24-25,27,30,33,39,42,55H,4-6,8-9,11-15,17-18,20,22-23,26,28-29,31-32,34-38,40-41,43-54H2,1-3H3/b10-7-,19-16-,24-21-,27-25-,33-30-,42-39-/t55-/m0/s1
InChIKey
SYHGAUMUEXHCIZ-ACMREMPMSA-N
Compound name
[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

864.7571 Da
Monoisotopic Mass

21.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.76438 312.4
[M+Na]+ 887.74632 318.1
[M-H]- 863.74982 295.8
[M+NH4]+ 882.79092 318.3
[M+K]+ 903.72026 325.4
[M+H-H2O]+ 847.75436 312.0
[M+HCOO]- 909.75530 313.3
[M+CH3COO]- 923.77095 312.1
[M+Na-2H]- 885.73177 291.6
[M]+ 864.75655 312.7
[M]- 864.75765 312.7
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.