CID 9545354

Tg(18:3/20:4/20:4)[iso3]

Structural Information

Molecular Formula
C61H96O6
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C61H96O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h9,12,16-21,25-29,32-34,36-37,42-43,45-46,58H,4-8,10-11,13-15,22-24,30-31,35,38-41,44,47-57H2,1-3H3/b12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,32-27-,36-33-,37-34-,45-42-,46-43-/t58-/m1/s1
InChIKey
SPDHJCJAJYRMFV-LBIHDVJCSA-N
Compound name
[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

924.7207 Da
Monoisotopic Mass

19.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 925.72798 322.6
[M+Na]+ 947.70992 325.6
[M+NH4]+ 942.75452 324.7
[M+K]+ 963.68386 329.0
[M-H]- 923.71342 310.3
[M+Na-2H]- 945.69537 318.6
[M]+ 924.72015 321.1
[M]- 924.72125 321.1
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.