CID 131764078

Tracylglycerol(20:2n6/20:3/18:0)

Structural Information

Molecular Formula
C61H110O5
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
InChI
InChI=1S/C61H110O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h16,19,25-26,28-29,34,37,43,46,59H,4-15,17-18,20-24,27,30-33,35-36,38-42,44-45,47-58H2,1-3H3/b19-16-,28-25-,29-26-,37-34-,46-43-/t59-/m1/s1
InChIKey
JXRLSFIUBOOVAM-FRVKUXNRSA-N
Compound name
[(2R)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecoxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

922.8353 Da
Monoisotopic Mass

23.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 923.84258 325.9
[M+Na]+ 945.82452 330.3
[M-H]- 921.82802 306.9
[M+NH4]+ 940.86912 331.5
[M+K]+ 961.79846 339.7
[M+H-H2O]+ 905.83256 325.1
[M+HCOO]- 967.83350 324.5
[M+CH3COO]- 981.84915 323.0
[M+Na-2H]- 943.80997 303.2
[M]+ 922.83475 326.8
[M]- 922.83585 326.8
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.