CID 131754671

1-pentadecanoyl-2-docosadienoyl-3-meadoyl-glycerol

Structural Information

Molecular Formula
C60H106O6
SMILES
CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C60H106O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-36-39-42-45-48-51-54-60(63)66-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-33-31-28-26-23-20-17-14-11-8-5-2/h16,19,25-28,33,35,41,44,57H,4-15,17-18,20-24,29-32,34,36-40,42-43,45-56H2,1-3H3/b19-16-,27-25-,28-26-,35-33-,44-41-/t57-/m0/s1
InChIKey
ZLCDNUUGGQWLNU-GHJRPZSUSA-N
Compound name
[(2S)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

922.79895 Da
Monoisotopic Mass

22.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 923.80623 330.2
[M+Na]+ 945.78817 330.6
[M+NH4]+ 940.83277 332.2
[M+K]+ 961.76211 334.8
[M-H]- 921.79167 313.6
[M+Na-2H]- 943.77362 324.0
[M]+ 922.79840 327.0
[M]- 922.79950 327.0
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.