CID 9544907

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

Structural Information

Molecular Formula
C59H94O6
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)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C59H94O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h8-9,11-12,16-21,25-28,30-32,34,40,43,56H,4-7,10,13-15,22-24,29,33,35-39,41-42,44-55H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,30-26-,31-27-,34-32-,43-40-/t56-/m1/s1
InChIKey
PMZXCBPFWZOLJA-SACDQOTFSA-N
Compound name
[(2R)-2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

898.705 Da
Monoisotopic Mass

18.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.71228 317.9
[M+Na]+ 921.69422 320.7
[M+NH4]+ 916.73882 320.0
[M+K]+ 937.66816 323.9
[M-H]- 897.69772 305.5
[M+Na-2H]- 919.67967 314.2
[M]+ 898.70445 316.2
[M]- 898.70555 316.2
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.