CID 9546376

Tg(20:2/22:2/22:4)[iso6]

Structural Information

Molecular Formula
C67H114O6
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C67H114O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,33,36,42,45,64H,4-15,22-24,31-32,34-35,37-41,43-44,46-63H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-33-,45-42-/t64-/m1/s1
InChIKey
SKWVSNQAMOMDTP-UEIAIXJESA-N
Compound name
[(2R)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1014.8615 Da
Monoisotopic Mass

24.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1015.868776 337.5
[M+Na]+ 1037.850718 343.4
[M-H]- 1013.854224 321.9
[M+NH4]+ 1032.895323 346.7
[M+K]+ 1053.824658 353.7
[M+H-H2O]+ 997.858760 337.2
[M+HCOO]- 1059.859701 335.0
[M+CH3COO]- 1073.875351 335.2
[M+Na-2H]- 1035.836166 315.0
[M]+ 1014.86095142 339.4
[M]- 1014.86204858 339.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.