CID 131759817

Tg(16:1(9z)/20:5(5z,8z,11z,14z,17z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C61H94O6
SMILES
CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CC/C=C\C/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/C61H94O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-21,24-28,30,32,34,36-37,39,43,45-46,48,58H,4-6,9,12-15,18,22-23,29,31,33,35,38,40-42,44,47,49-57H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,24-21-,27-25-,28-26-,32-30-,37-34-,39-36-,46-43-,48-45-/t58-/m0/s1
InChIKey
HNCPGOHTEDAEBH-PDGKQEHTSA-N
Compound name
[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

922.705 Da
Monoisotopic Mass

18.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 923.71228 315.6
[M+Na]+ 945.69422 324.9
[M-H]- 921.69772 305.5
[M+NH4]+ 940.73882 326.1
[M+K]+ 961.66816 330.8
[M+H-H2O]+ 905.70226 315.9
[M+HCOO]- 967.70320 318.4
[M+CH3COO]- 981.71885 316.8
[M+Na-2H]- 943.67967 296.9
[M]+ 922.70445 315.6
[M]- 922.70555 315.6
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.