CID 9544692

Tg(17:2/20:0/20:3)[iso6]

Structural Information

Molecular Formula
C60H106O6
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C60H106O6/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h15-16,18-19,24-25,27-28,32,35,57H,4-14,17,20-23,26,29-31,33-34,36-56H2,1-3H3/b18-15-,19-16-,27-24-,28-25-,35-32-/t57-/m1/s1
InChIKey
OYGANOKNXGRTKM-JYGMSMCWSA-N
Compound name
[(2R)-1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

922.79895 Da
Monoisotopic Mass

22.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 923.806226 323.5
[M+Na]+ 945.788168 328.7
[M-H]- 921.791674 308.0
[M+NH4]+ 940.832773 331.8
[M+K]+ 961.762108 337.6
[M+H-H2O]+ 905.796210 323.6
[M+HCOO]- 967.797151 320.8
[M+CH3COO]- 981.812801 321.3
[M+Na-2H]- 943.773616 301.9
[M]+ 922.79840142 324.9
[M]- 922.79949858 324.9
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.