CID 131765395

1-adrenoyl-2-osbondoyl-3-docosahexaenoyl-glycerol

Structural Information

Molecular Formula
C69H104O6
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C69H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-21,25-30,34-39,43-48,52,54-55,57,66H,4-6,8-9,11-15,22-24,31-33,40-42,49-51,53,56,58-65H2,1-3H3/b10-7-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-,46-43-,47-44-,48-45-,55-52-,57-54-/t66-/m1/s1
InChIKey
IRWDHAYIYVHRBP-XLPHQVIBSA-N
Compound name
[(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]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

1028.7833 Da
Monoisotopic Mass

21.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1029.7906 341.1
[M+Na]+ 1051.7725 345.0
[M+NH4]+ 1046.8171 343.3
[M+K]+ 1067.7465 349.2
[M-H]- 1027.7760 329.4
[M+Na-2H]- 1049.7580 336.3
[M]+ 1028.7828 340.2
[M]- 1028.7838 340.2
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.