CID 56940636

1-(5z,8z,11z,14z,17z-eicosapentaenoyl)-2-11z-docosenoyl-3-(4z,7z,10z,13z,16z,19z-docosahexaenoyl)-sn-glycerol

Structural Information

Molecular Formula
C67H106O6
SMILES
CCCCCCCCCC/C=C\CCCCCCCCCC(=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/C67H106O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-28,30,32-34,36,38,41-42,45,47,50-51,54,64H,4-6,8,11,13-15,17,20,22-24,26,29,31,35,37,39-40,43-44,46,48-49,52-53,55-63H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,30-27-,34-32-,36-33-,41-38-,45-42-,50-47-,54-51-/t64-/m1/s1
InChIKey
CCGPPXUJRKXZSQ-UULJMENMSA-N
Compound name
[(2R)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1006.79895 Da
Monoisotopic Mass

21.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1007.8062 331.6
[M+Na]+ 1029.7882 340.0
[M-H]- 1005.7917 319.4
[M+NH4]+ 1024.8328 342.1
[M+K]+ 1045.7621 348.3
[M+H-H2O]+ 989.79621 331.5
[M+HCOO]- 1051.7972 332.4
[M+CH3COO]- 1065.8128 331.6
[M+Na-2H]- 1027.7736 311.0
[M]+ 1006.7984 332.7
[M]- 1006.7995 332.7
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.