CID 131756084

Tg(18:0/18:2(9z,12z)/22:0)

Structural Information

Molecular Formula
C61H114O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C61H114O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h18,21,27,33,58H,4-17,19-20,22-26,28-32,34-57H2,1-3H3/b21-18-,33-27-/t58-/m0/s1
InChIKey
VTHDNMHRPKXWMZ-WMMWWMJFSA-N
Compound name
[(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

942.8615 Da
Monoisotopic Mass

25.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.86878 338.4
[M+Na]+ 965.85072 337.3
[M+NH4]+ 960.89532 340.3
[M+K]+ 981.82466 342.1
[M-H]- 941.85422 319.1
[M+Na-2H]- 963.83617 330.7
[M]+ 942.86095 334.2
[M]- 942.86205 334.2
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.