CID 131765442

1-adrenoyl-2-docosahexaenoyl-3-docosapentaenoyl-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)CCCCC/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\C/C=C\CC
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/h7,9-10,12,16-21,25-30,34-39,43-48,54,57,66H,4-6,8,11,13-15,22-24,31-33,40-42,49-53,55-56,58-65H2,1-3H3/b10-7-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-,46-43-,47-44-,48-45-,57-54-/t66-/m1/s1
InChIKey
CNDGTFVTOLMPDS-UPYOTIPTSA-N
Compound name
[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-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

20.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1029.7906 333.3
[M+Na]+ 1051.7725 343.2
[M-H]- 1027.7760 322.8
[M+NH4]+ 1046.8171 344.7
[M+K]+ 1067.7465 350.8
[M+H-H2O]+ 1011.7806 333.2
[M+HCOO]- 1073.7815 335.9
[M+CH3COO]- 1087.7972 333.5
[M+Na-2H]- 1049.7580 313.5
[M]+ 1028.7828 334.1
[M]- 1028.7838 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.