CID 131765320

1-adrenoyl-2-meadoyl-3-docosahexaenoyl-glycerol

Structural Information

Molecular Formula
C67H104O6
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](COC(=O)CCCCC/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/C67H104O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-64(73-67(70)61-58-55-52-49-46-43-40-35-30-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-39-37-34-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-30,33-34,36-37,40-45,49-50,52-53,64H,4-6,8-9,11-15,18,21-24,31-32,35,38-39,46-48,51,54-63H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,29-26-,30-27-,36-33-,37-34-,43-40-,44-41-,45-42-,52-49-,53-50-/t64-/m1/s1
InChIKey
WZXFACLZFQCLPO-IHIGDUHKSA-N
Compound name
[(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1004.78326 Da
Monoisotopic Mass

21.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1005.7905 338.2
[M+Na]+ 1027.7725 341.5
[M+NH4]+ 1022.8171 340.3
[M+K]+ 1043.7464 345.7
[M-H]- 1003.7760 325.6
[M+Na-2H]- 1025.7579 333.2
[M]+ 1004.7827 336.9
[M]- 1004.7838 336.9
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.