CID 131766330

1-docosapentaenoyl-2-lignoceroyl-3-stearyl-glycerol

Structural Information

Molecular Formula
C67H122O5
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C67H122O5/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-38-40-43-46-49-52-55-58-61-67(69)72-65(63-70-62-59-56-53-50-47-44-41-30-27-24-21-18-15-12-9-6-3)64-71-66(68)60-57-54-51-48-45-42-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,29,35,37,42,45,65H,4-7,9-10,12-16,18-19,21-25,27-28,30-34,36,38-41,43-44,46-64H2,1-3H3/b11-8-,20-17-,29-26-,37-35-,45-42-/t65-/m1/s1
InChIKey
BFYLIGYQVCIISO-GDAPXBKOSA-N
Compound name
[(2R)-1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-octadecoxypropan-2-yl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1006.9292 Da
Monoisotopic Mass

27.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1007.9365 349.1
[M+Na]+ 1029.9184 348.8
[M+NH4]+ 1024.9630 349.6
[M+K]+ 1045.8924 354.1
[M-H]- 1005.9219 327.9
[M+Na-2H]- 1027.9039 340.3
[M]+ 1006.9287 344.6
[M]- 1006.9297 344.6
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.