CID 9546514

Tg(21:0/22:2/22:6)[iso6]

Structural Information

Molecular Formula
C68H116O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C68H116O6/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/h7,10,16-17,19-20,25-26,28-29,34,37,43,46,52,55,65H,4-6,8-9,11-15,18,21-24,27,30-33,35-36,38-42,44-45,47-51,53-54,56-64H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,29-26-,37-34-,46-43-,55-52-/t65-/m1/s1
InChIKey
JMYIYEGSPKMBJI-ZMBODSNESA-N
Compound name
[(2R)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-henicosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1028.8772 Da
Monoisotopic Mass

25.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1029.8845 340.1
[M+Na]+ 1051.8664 345.9
[M-H]- 1027.8699 324.2
[M+NH4]+ 1046.9110 349.3
[M+K]+ 1067.8404 356.6
[M+H-H2O]+ 1011.8745 339.7
[M+HCOO]- 1073.8754 337.3
[M+CH3COO]- 1087.8911 337.6
[M+Na-2H]- 1049.8519 317.4
[M]+ 1028.8767 342.2
[M]- 1028.8777 342.2
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.