CID 131757666

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

Structural Information

Molecular Formula
C69H118O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=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/C69H118O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,18-19,21,25,27-28,30,34,36-37,39,43,45-46,48,66H,4-15,17,20,22-24,26,29,31-33,35,38,40-42,44,47,49-65H2,1-3H3/b19-16-,21-18-,28-25-,30-27-,37-34-,39-36-,46-43-,48-45-/t66-/m1/s1
InChIKey
BAQRJOIVRIGKII-MNYZVUJLSA-N
Compound name
[(2S)-2,3-bis[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy]propyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

1042.8928 Da
Monoisotopic Mass

25.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1043.9001 342.7
[M+Na]+ 1065.8820 348.4
[M-H]- 1041.8855 326.4
[M+NH4]+ 1060.9266 352.0
[M+K]+ 1081.8560 359.5
[M+H-H2O]+ 1025.8901 342.3
[M+HCOO]- 1087.8910 339.5
[M+CH3COO]- 1101.9067 339.9
[M+Na-2H]- 1063.8675 319.7
[M]+ 1042.8923 345.0
[M]- 1042.8933 345.0
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.