CID 131766035

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

Structural Information

Molecular Formula
C61H90O6
SMILES
CC/C=C\C/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)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C61H90O6/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/h7-12,16-21,25-29,32-34,36-38,41-43,45-46,58H,4-6,13-15,22-24,30-31,35,39-40,44,47-57H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,32-27-,36-33-,37-34-,41-38-,45-42-,46-43-/t58-/m0/s1
InChIKey
CWVSUZGVHGBQBL-JUQNLSCXSA-N
Compound name
[(2S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

918.67377 Da
Monoisotopic Mass

17.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.68105 313.4
[M+Na]+ 941.66299 323.9
[M-H]- 917.66649 304.9
[M+NH4]+ 936.70759 324.6
[M+K]+ 957.63693 328.8
[M+H-H2O]+ 901.67103 313.7
[M+HCOO]- 963.67197 317.9
[M+CH3COO]- 977.68762 314.8
[M+Na-2H]- 939.64844 295.6
[M]+ 918.67322 313.0
[M]- 918.67432 313.0
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.