CID 131757797

Tg(22:0/22:5(7z,10z,13z,16z,19z)/22:5(7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C69H114O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C69H114O6/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/h7,9-10,12,16,18-19,21,25,27-28,30,34,36-37,39,43,45-46,48,66H,4-6,8,11,13-15,17,20,22-24,26,29,31-33,35,38,40-42,44,47,49-65H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,30-27-,37-34-,39-36-,46-43-,48-45-/t66-/m1/s1
InChIKey
CGIDYRDKQLZRCC-JQSHDXLTSA-N
Compound name
[(2S)-2,3-bis[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy]propyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

1038.8616 Da
Monoisotopic Mass

24.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1039.8689 339.6
[M+Na]+ 1061.8508 346.4
[M-H]- 1037.8543 324.9
[M+NH4]+ 1056.8954 349.4
[M+K]+ 1077.8248 356.5
[M+H-H2O]+ 1021.8589 339.2
[M+HCOO]- 1083.8598 338.0
[M+CH3COO]- 1097.8755 338.1
[M+Na-2H]- 1059.8363 317.5
[M]+ 1038.8611 341.4
[M]- 1038.8621 341.4
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.