CID 9546338

Tg(21:0/22:0/22:3)[iso6]

Structural Information

Molecular Formula
C68H126O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C68H126O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,25,28,34,37,65H,4-15,17-18,20-24,26-27,29-33,35-36,38-64H2,1-3H3/b19-16-,28-25-,37-34-/t65-/m1/s1
InChIKey
NDGJORUUAVAVIN-OWNXYWORSA-N
Compound name
[(2R)-1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-henicosanoyloxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1038.9554 Da
Monoisotopic Mass

28.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1039.9627 349.5
[M+Na]+ 1061.9446 352.4
[M-H]- 1037.9481 329.5
[M+NH4]+ 1056.9892 357.3
[M+K]+ 1077.9186 365.4
[M+H-H2O]+ 1021.9527 349.0
[M+HCOO]- 1083.9536 342.5
[M+CH3COO]- 1097.9693 341.9
[M+Na-2H]- 1059.9301 324.4
[M]+ 1038.9549 352.7
[M]- 1038.9559 352.7
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.