CID 131755186

1-palmitoyl-2-vaccenoyl-3-docosahexaenoyl-glycerol

Structural Information

Molecular Formula
C59H100O6
SMILES
CCCCCCCCCCCCCCCC(=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)CCCCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C59H100O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h7,10,16,19-20,23,25,27,29-30,34,37,43,46,56H,4-6,8-9,11-15,17-18,21-22,24,26,28,31-33,35-36,38-42,44-45,47-55H2,1-3H3/b10-7-,19-16-,23-20-,27-25-,30-29-,37-34-,46-43-/t56-/m0/s1
InChIKey
DNTWVXNMAFTXDU-RVFBAGKZSA-N
Compound name
[(2S)-3-hexadecanoyloxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

904.752 Da
Monoisotopic Mass

21.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.75928 317.1
[M+Na]+ 927.74122 323.7
[M-H]- 903.74472 303.6
[M+NH4]+ 922.78582 326.1
[M+K]+ 943.71516 331.3
[M+H-H2O]+ 887.74926 317.4
[M+HCOO]- 949.75020 316.5
[M+CH3COO]- 963.76585 316.9
[M+Na-2H]- 925.72667 296.8
[M]+ 904.75145 318.0
[M]- 904.75255 318.0
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.