CID 131758361

1-lignoceroyl-2-adrenoyl-3-g-linolenoyl-glycerol

Structural Information

Molecular Formula
C67H116O6
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C67H116O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-35-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h17-18,20-21,26-27,29,34,37-38,43-44,46-47,64H,4-16,19,22-25,28,30-33,35-36,39-42,45,48-63H2,1-3H3/b20-17-,21-18-,29-26-,37-34-,38-27-,46-43-,47-44-/t64-/m1/s1
InChIKey
UFVDXDNGICRXMJ-NPIYQDPZSA-N
Compound name
[(2S)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1016.8772 Da
Monoisotopic Mass

25.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1017.8845 339.2
[M+Na]+ 1039.8664 344.5
[M-H]- 1015.8699 322.8
[M+NH4]+ 1034.9110 348.1
[M+K]+ 1055.8404 355.3
[M+H-H2O]+ 999.87446 338.8
[M+HCOO]- 1061.8754 335.8
[M+CH3COO]- 1075.8911 336.1
[M+Na-2H]- 1037.8519 316.3
[M]+ 1016.8767 341.3
[M]- 1016.8777 341.3
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.