CID 131766430

Tracylglycerol(22:6/18:4/18:0)

Structural Information

Molecular Formula
C61H100O5
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C61H100O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)66-61(63)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3/h7,9-10,12,16,18-19,21,25,27-28,31-33,36,39-40,43,45,48,59H,4-6,8,11,13-15,17,20,22-24,26,29-30,34-35,37-38,41-42,44,46-47,49-58H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,32-31-,33-27-,39-36-,43-40-,48-45-/t59-/m1/s1
InChIKey
YNEBHQBCVWCOMK-XZRPLOJZSA-N
Compound name
[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

912.7571 Da
Monoisotopic Mass

20.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.76438 317.1
[M+Na]+ 935.74632 324.5
[M-H]- 911.74982 302.3
[M+NH4]+ 930.79092 324.2
[M+K]+ 951.72026 331.6
[M+H-H2O]+ 895.75436 316.5
[M+HCOO]- 957.75530 319.9
[M+CH3COO]- 971.77095 318.1
[M+Na-2H]- 933.73177 296.8
[M]+ 912.75655 317.0
[M]- 912.75765 317.0
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.