CID 131757002

Tg(20:0/22:4(7z,10z,13z,16z)/22:4(7z,10z,13z,16z))

Structural Information

Molecular Formula
C67H114O6
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=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/h16-17,19-20,25-26,28-29,33-34,36-37,42-43,45-46,64H,4-15,18,21-24,27,30-32,35,38-41,44,47-63H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,36-33-,37-34-,45-42-,46-43-/t64-/m0/s1
InChIKey
CXWYJLOYEKXQSU-DAVVXGAFSA-N
Compound name
[(2S)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-icosanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

1014.8615 Da
Monoisotopic Mass

24.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1015.8688 337.5
[M+Na]+ 1037.8507 343.4
[M-H]- 1013.8542 321.9
[M+NH4]+ 1032.8953 346.7
[M+K]+ 1053.8247 353.7
[M+H-H2O]+ 997.85876 337.2
[M+HCOO]- 1059.8597 335.0
[M+CH3COO]- 1073.8754 335.2
[M+Na-2H]- 1035.8362 315.0
[M]+ 1014.8610 339.4
[M]- 1014.8620 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

literature stripe

Patent stripe

No patent data available for this compound.