CID 131759896

1-vaccenoyl-2-myristoyl-3-stearidonoyl-glycerol

Structural Information

Molecular Formula
C53H92O6
SMILES
CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C53H92O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h7,10,16,19-20,23-24,26,31,33,50H,4-6,8-9,11-15,17-18,21-22,25,27-30,32,34-49H2,1-3H3/b10-7-,19-16-,23-20-,26-24-,33-31-/t50-/m1/s1
InChIKey
UJHHXEPIHQDHIE-FYJMSPSOSA-N
Compound name
[(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-11-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

824.6894 Da
Monoisotopic Mass

19.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.69668 303.0
[M+Na]+ 847.67862 309.3
[M-H]- 823.68212 290.0
[M+NH4]+ 842.72322 311.3
[M+K]+ 863.65256 315.4
[M+H-H2O]+ 807.68666 303.7
[M+HCOO]- 869.68760 302.8
[M+CH3COO]- 883.70325 303.8
[M+Na-2H]- 845.66407 283.8
[M]+ 824.68885 303.6
[M]- 824.68995 303.6
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.