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
2
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]+ 1029.790576 333.3
[M+Na]+ 1051.772518 343.2
[M-H]- 1027.776024 322.8
[M+NH4]+ 1046.817123 344.7
[M+K]+ 1067.746458 350.8
[M+H-H2O]+ 1011.780560 333.2
[M+HCOO]- 1073.781501 335.9
[M+CH3COO]- 1087.797151 333.5
[M+Na-2H]- 1049.757966 313.5
[M]+ 1028.78275142 334.1
[M]- 1028.78384858 334.1
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.