CID 131753496

1-myristoyl-2-vaccenoyl-3-a-linolenoyl-glycerol

Structural Information

Molecular Formula
C53H94O6
SMILES
CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C53H94O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h7,10,16,19-20,23-24,26,50H,4-6,8-9,11-15,17-18,21-22,25,27-49H2,1-3H3/b10-7-,19-16-,23-20-,26-24-/t50-/m0/s1
InChIKey
AOQKDLFEQBYIQI-PMPRBEIDSA-N
Compound name
[(2S)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-octadec-11-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

826.705 Da
Monoisotopic Mass

19.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.71228 304.8
[M+Na]+ 849.69422 310.6
[M-H]- 825.69772 291.0
[M+NH4]+ 844.73882 312.8
[M+K]+ 865.66816 317.1
[M+H-H2O]+ 809.70226 305.5
[M+HCOO]- 871.70320 303.8
[M+CH3COO]- 885.71885 304.9
[M+Na-2H]- 847.67967 285.2
[M]+ 826.70445 305.7
[M]- 826.70555 305.7
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.