CID 131753291

Tg(14:0/16:0/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C53H92O6
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C53H92O6/c1-4-7-10-13-16-19-22-24-25-26-27-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-28-23-20-17-14-11-8-5-2/h7,10,16,19,24-25,27,29,34,37,50H,4-6,8-9,11-15,17-18,20-23,26,28,30-33,35-36,38-49H2,1-3H3/b10-7-,19-16-,25-24-,29-27-,37-34-/t50-/m0/s1
InChIKey
REVSLNKZXRDJPV-ROXMGXQMSA-N
Compound name
[(2S)-2-hexadecanoyloxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

824.6894 Da
Monoisotopic Mass

19.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.69668 308.0
[M+Na]+ 847.67862 309.0
[M+NH4]+ 842.72322 310.1
[M+K]+ 863.65256 311.9
[M-H]- 823.68212 293.6
[M+Na-2H]- 845.66407 304.0
[M]+ 824.68885 305.2
[M]- 824.68995 305.2
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.