CID 131757824

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

Structural Information

Molecular Formula
C65H116O5
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C65H116O5/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/h8,11,17,20,26,29,34,36,41,44,50,53,63H,4-7,9-10,12-16,18-19,21-25,27-28,30-33,35,37-40,42-43,45-49,51-52,54-62H2,1-3H3/b11-8-,20-17-,29-26-,36-34-,44-41-,53-50-/t63-/m1/s1
InChIKey
DGKUUFMDGHTGKM-GXOSNIPGSA-N
Compound name
[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-octadecoxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

976.88226 Da
Monoisotopic Mass

25.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 977.88954 335.1
[M+Na]+ 999.87148 339.5
[M-H]- 975.87498 315.5
[M+NH4]+ 994.91608 340.9
[M+K]+ 1015.8454 350.0
[M+H-H2O]+ 959.87952 334.0
[M+HCOO]- 1021.8805 333.2
[M+CH3COO]- 1035.8961 331.7
[M+Na-2H]- 997.85693 311.5
[M]+ 976.88171 336.3
[M]- 976.88281 336.3
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.