CID 9546422

Tg(20:5/21:0/22:6)[iso6]

Structural Information

Molecular Formula
C66H106O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C66H106O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-35-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-28,30,33,36-37,40-41,44,46,49-50,53,63H,4-6,8,11,13-15,17,20,22-24,26,29,31-32,34-35,38-39,42-43,45,47-48,51-52,54-62H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,30-27-,36-33-,40-37-,44-41-,49-46-,53-50-/t63-/m1/s1
InChIKey
MCZVYGJQFFXRRU-OZEJJNEQSA-N
Compound name
[(2R)-2-henicosanoyloxy-3-[(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
1
Annotation Hits

0
References

0
Patents

994.79895 Da
Monoisotopic Mass

22.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.80623 330.3
[M+Na]+ 1017.7882 338.2
[M-H]- 993.79167 317.6
[M+NH4]+ 1012.8328 340.5
[M+K]+ 1033.7621 346.7
[M+H-H2O]+ 977.79621 330.2
[M+HCOO]- 1039.7972 330.6
[M+CH3COO]- 1053.8128 330.1
[M+Na-2H]- 1015.7736 309.6
[M]+ 994.79840 331.4
[M]- 994.79950 331.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.