CID 131766429

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

Structural Information

Molecular Formula
C65H94O6
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C65H94O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(66)69-60-62(71-65(68)59-56-53-50-47-44-41-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,32-36,39-40,42-44,47-49,51-52,62H,4-6,13-15,22-24,30-31,37-38,41,45-46,50,53-61H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,34-32-,35-33-,36-27-,42-39-,43-40-,47-44-,51-48-,52-49-
InChIKey
KGSDDNITLUMTDJ-PKILQXRISA-N
Compound name
[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (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

970.705 Da
Monoisotopic Mass

18.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 971.712276 322.2
[M+Na]+ 993.694218 333.2
[M-H]- 969.697724 313.9
[M+NH4]+ 988.738823 333.9
[M+K]+ 1009.668158 338.8
[M+H-H2O]+ 953.702260 322.3
[M+HCOO]- 1015.703201 326.9
[M+CH3COO]- 1029.718851 322.8
[M+Na-2H]- 991.679666 303.9
[M]+ 970.70445142 321.9
[M]- 970.70554858 321.9
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.