CID 131763841

Tg(18:3(6z,9z,12z)/18:4(6z,9z,12z,15z)/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C59H90O6
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C59H90O6/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/h7,9-10,12,16-21,25-28,30-32,34,36,38-41,43,56H,4-6,8,11,13-15,22-24,29,33,35,37,42,44-55H2,1-3H3/b10-7-,12-9-,19-16-,20-17-,21-18-,28-25-,30-26-,31-27-,34-32-,39-36-,41-38-,43-40-/t56-/m0/s1
InChIKey
LHWUMNDCBGZARS-CEXMLLROSA-N
Compound name
[(2S)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (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

894.67377 Da
Monoisotopic Mass

17.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.68105 314.2
[M+Na]+ 917.66299 317.8
[M+NH4]+ 912.70759 316.3
[M+K]+ 933.63693 320.8
[M-H]- 893.66649 303.3
[M+Na-2H]- 915.64844 311.2
[M]+ 894.67322 313.1
[M]- 894.67432 313.1
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.