CID 131764700

1-arachidonoyl-2-lignoceroyl-3-osbondoyl-glycerol

Structural Information

Molecular Formula
C69H116O6
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C69H116O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-39-42-45-48-51-54-57-60-63-69(72)75-66(64-73-67(70)61-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h17-18,20-21,26-27,29-30,35,38,40,43-44,47,49,52-53,56,66H,4-16,19,22-25,28,31-34,36-37,39,41-42,45-46,48,50-51,54-55,57-65H2,1-3H3/b20-17-,21-18-,29-26-,30-27-,38-35-,43-40-,47-44-,52-49-,56-53-/t66-/m0/s1
InChIKey
CJXHISBIUDVURF-AFNQKPDESA-N
Compound name
[(2S)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1040.8772 Da
Monoisotopic Mass

25.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1041.8845 351.0
[M+Na]+ 1063.8664 352.3
[M+NH4]+ 1058.9110 352.9
[M+K]+ 1079.8404 357.6
[M-H]- 1039.8699 334.7
[M+Na-2H]- 1061.8519 343.8
[M]+ 1040.8767 348.4
[M]- 1040.8777 348.4
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.