CID 56936966

1-11z-docosenoyl-2,3-di-(4z,7z,10z,13z,16z,19z-docosahexaenoyl)-sn-glycerol

Structural Information

Molecular Formula
C69H108O6
SMILES
CCCCCCCCCC/C=C\CCCCCCCCCC(=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\C/C=C\CC
InChI
InChI=1S/C69H108O6/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/h7,9-10,12,16,18-19,21,25,27-28,30,32,34-37,39,43,45-46,48,52,54-55,57,66H,4-6,8,11,13-15,17,20,22-24,26,29,31,33,38,40-42,44,47,49-51,53,56,58-65H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,30-27-,35-32-,37-34-,39-36-,46-43-,48-45-,55-52-,57-54-/t66-/m0/s1
InChIKey
VGSXUHNWXAHLEL-JEPVMFCFSA-N
Compound name
[(2R)-2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propyl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1032.8146 Da
Monoisotopic Mass

22.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1033.8219 335.5
[M+Na]+ 1055.8038 344.2
[M-H]- 1031.8073 323.4
[M+NH4]+ 1050.8484 346.3
[M+K]+ 1071.7778 352.8
[M+H-H2O]+ 1015.8119 335.3
[M+HCOO]- 1077.8128 336.5
[M+CH3COO]- 1091.8285 335.4
[M+Na-2H]- 1053.7893 314.8
[M]+ 1032.8141 336.7
[M]- 1032.8151 336.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.