CID 131758931

Tg(14:1(9z)/18:2(9z,12z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C57H92O6
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C57H92O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-25-23-20-17-14-11-8-5-2/h7,10,15-20,24-26,28-30,32,35,41,44,54H,4-6,8-9,11-14,21-23,27,31,33-34,36-40,42-43,45-53H2,1-3H3/b10-7-,18-15-,19-16-,20-17-,26-24-,29-28-,30-25-,35-32-,44-41-/t54-/m0/s1
InChIKey
TYMBSDOSDHXLPA-MKUGXWLASA-N
Compound name
[(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]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

872.6894 Da
Monoisotopic Mass

18.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.69668 308.3
[M+Na]+ 895.67862 316.4
[M-H]- 871.68212 297.1
[M+NH4]+ 890.72322 317.9
[M+K]+ 911.65256 322.2
[M+H-H2O]+ 855.68666 308.8
[M+HCOO]- 917.68760 310.0
[M+CH3COO]- 931.70325 309.8
[M+Na-2H]- 893.66407 289.6
[M]+ 872.68885 308.5
[M]- 872.68995 308.5
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.