CID 131766382

1-docosapentaenoyl-2-docosahexaenoyl-3-docosapentaenoyl-glycerol

Structural Information

Molecular Formula
C69H102O6
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C69H102O6/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/h7-12,16-21,25-30,34-39,43-48,54,57,66H,4-6,13-15,22-24,31-33,40-42,49-53,55-56,58-65H2,1-3H3/b10-7-,11-8-,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-
InChIKey
OJUNWCLZJAXAMP-QAENMWMESA-N
Compound name
[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,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1026.7677 Da
Monoisotopic Mass

20.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1027.7750 332.4
[M+Na]+ 1049.7569 342.8
[M-H]- 1025.7604 322.7
[M+NH4]+ 1044.8015 344.1
[M+K]+ 1065.7309 350.0
[M+H-H2O]+ 1009.7650 332.2
[M+HCOO]- 1071.7659 335.8
[M+CH3COO]- 1085.7816 332.6
[M+Na-2H]- 1047.7424 312.9
[M]+ 1026.7672 332.9
[M]- 1026.7682 332.9
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.