CID 56940628

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

Structural Information

Molecular Formula
C67H108O6
SMILES
CCCCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C67H108O6/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/h7,10,16,18-19,21,25,27-28,30,32-34,36,38,41-42,45,47,50-51,54,64H,4-6,8-9,11-15,17,20,22-24,26,29,31,35,37,39-40,43-44,46,48-49,52-53,55-63H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,30-27-,34-32-,36-33-,41-38-,45-42-,50-47-,54-51-/t64-/m1/s1
InChIKey
AAIAQTKNHPJFTA-HGIOULOBSA-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)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1008.8146 Da
Monoisotopic Mass

22.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1009.8219 332.9
[M+Na]+ 1031.8038 340.7
[M-H]- 1007.8073 319.9
[M+NH4]+ 1026.8484 343.1
[M+K]+ 1047.7778 349.5
[M+H-H2O]+ 991.81186 332.8
[M+HCOO]- 1053.8128 332.9
[M+CH3COO]- 1067.8285 332.5
[M+Na-2H]- 1029.7893 311.9
[M]+ 1008.8141 334.2
[M]- 1008.8151 334.2
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.