CID 131759857

Tracylglycerol(16:1/22:6/18:4)

Structural Information

Molecular Formula
C59H92O6
SMILES
CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C59H92O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-21,24-27,29-31,35,37-38,40,44,47,56H,4-6,9,12-15,18,22-23,28,32-34,36,39,41-43,45-46,48-55H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,24-21-,27-25-,30-29-,31-26-,38-35-,40-37-,47-44-/t56-/m0/s1
InChIKey
NGTQAEKMFCQQIO-AEQYTUGUSA-N
Compound name
[(2S)-1-[(Z)-hexadec-9-enoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

896.6894 Da
Monoisotopic Mass

18.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.69668 311.2
[M+Na]+ 919.67862 320.3
[M-H]- 895.68212 301.0
[M+NH4]+ 914.72322 321.5
[M+K]+ 935.65256 325.9
[M+H-H2O]+ 879.68666 311.7
[M+HCOO]- 941.68760 314.0
[M+CH3COO]- 955.70325 312.8
[M+Na-2H]- 917.66407 292.8
[M]+ 896.68885 311.3
[M]- 896.68995 311.3
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.