CID 9544995

Tg(18:2/18:3/21:0)[iso6]

Structural Information

Molecular Formula
C60H106O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C60H106O6/c1-4-7-10-13-16-19-22-25-28-29-30-33-35-38-41-44-47-50-53-59(62)65-56-57(66-60(63)54-51-48-45-42-39-36-32-27-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,26-27,31-32,57H,4-8,10-11,13-16,19,22-25,28-30,33-56H2,1-3H3/b12-9-,20-17-,21-18-,31-26-,32-27-/t57-/m1/s1
InChIKey
DOCWQMLPLMAYBH-YMRRQHJBSA-N
Compound name
[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] henicosanoate
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]+ 923.80623 323.5
[M+Na]+ 945.78817 328.7
[M-H]- 921.79167 308.0
[M+NH4]+ 940.83277 331.8
[M+K]+ 961.76211 337.6
[M+H-H2O]+ 905.79621 323.6
[M+HCOO]- 967.79715 320.8
[M+CH3COO]- 981.81280 321.3
[M+Na-2H]- 943.77362 301.9
[M]+ 922.79840 324.9
[M]- 922.79950 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.