CID 131765444

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

Structural Information

Molecular Formula
C65H108O5
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C65H108O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(66)69-62-63(61-68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)70-65(67)59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-26,28-29,33-36,40-41,43-44,50,53,63H,4-7,9-10,12-15,18,21-24,27,30-32,37-39,42,45-49,51-52,54-62H2,1-3H3/b11-8-,19-16-,20-17-,28-25-,29-26-,35-33-,36-34-,43-40-,44-41-,53-50-/t63-/m1/s1
InChIKey
XODUXCVYXAVBTE-DRZYSEJBSA-N
Compound name
[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

968.8197 Da
Monoisotopic Mass

22.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.82698 328.1
[M+Na]+ 991.80892 334.9
[M-H]- 967.81242 311.8
[M+NH4]+ 986.85352 335.1
[M+K]+ 1007.7829 343.5
[M+H-H2O]+ 951.81696 327.1
[M+HCOO]- 1013.8179 329.5
[M+CH3COO]- 1027.8336 328.0
[M+Na-2H]- 989.79437 306.4
[M]+ 968.81915 328.5
[M]- 968.82025 328.5
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.