CID 131753867

1-myristoyl-2-osbondoyl-3-vaccenoyl-glycerol

Structural Information

Molecular Formula
C57H98O6
SMILES
CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-33-36-39-42-45-48-51-57(60)63-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-30-25-23-20-17-14-11-8-5-2/h16,19-20,23-24,26,28-29,33,36,42,45,54H,4-15,17-18,21-22,25,27,30-32,34-35,37-41,43-44,46-53H2,1-3H3/b19-16-,23-20-,26-24-,29-28-,36-33-,45-42-/t54-/m0/s1
InChIKey
KSQYEYIICKVPKJ-KMHGEIAVSA-N
Compound name
[(2S)-1-[(Z)-octadec-11-enoyl]oxy-3-tetradecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

878.7363 Da
Monoisotopic Mass

20.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.74358 313.0
[M+Na]+ 901.72552 319.4
[M-H]- 877.72902 299.4
[M+NH4]+ 896.77012 321.7
[M+K]+ 917.69946 326.6
[M+H-H2O]+ 861.73356 313.4
[M+HCOO]- 923.73450 312.3
[M+CH3COO]- 937.75015 312.9
[M+Na-2H]- 899.71097 293.0
[M]+ 878.73575 313.9
[M]- 878.73685 313.9
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.