CID 131765994

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

Structural Information

Molecular Formula
C61H92O6
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C61H92O6/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/h7,9-10,12,16-21,25-29,32-34,36-38,41-43,45-46,58H,4-6,8,11,13-15,22-24,30-31,35,39-40,44,47-57H2,1-3H3/b10-7-,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
BKJCAKXSGKEULU-PLNQVJBBSA-N
Compound name
[(2S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

920.6894 Da
Monoisotopic Mass

17.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.69668 314.4
[M+Na]+ 943.67862 324.3
[M-H]- 919.68212 305.1
[M+NH4]+ 938.72322 325.3
[M+K]+ 959.65256 329.8
[M+H-H2O]+ 903.68666 314.7
[M+HCOO]- 965.68760 318.1
[M+CH3COO]- 979.70325 315.8
[M+Na-2H]- 941.66407 296.2
[M]+ 920.68885 314.3
[M]- 920.68995 314.3
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.