CID 131766426

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

Structural Information

Molecular Formula
C69H100O6
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C69H100O6/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/h7-8,10-11,16-21,25-30,34-39,43-48,52-57,66H,4-6,9,12-15,22-24,31-33,40-42,49-51,58-65H2,1-3H3/b10-7-,11-8-,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-,56-53-,57-54-
InChIKey
IWWDXKUYVLEXET-LAPYVBTASA-N
Compound name
1,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1024.752 Da
Monoisotopic Mass

19.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1025.7593 331.5
[M+Na]+ 1047.7412 342.5
[M-H]- 1023.7447 322.6
[M+NH4]+ 1042.7858 343.6
[M+K]+ 1063.7152 349.2
[M+H-H2O]+ 1007.7493 331.4
[M+HCOO]- 1069.7502 335.7
[M+CH3COO]- 1083.7659 331.6
[M+Na-2H]- 1045.7267 312.5
[M]+ 1024.7515 331.8
[M]- 1024.7525 331.8
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.