CID 131759921

1-vaccenoyl-2-pentadecanoyl-3-docosahexaenoyl-glycerol

Structural Information

Molecular Formula
C58H98O6
SMILES
CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C58H98O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-39-42-45-48-51-57(60)63-54-55(64-58(61)52-49-46-43-40-35-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-36-33-31-26-23-20-17-14-11-8-5-2/h7,10,16,19-20,23,25,27,29-30,34,37,42,45,55H,4-6,8-9,11-15,17-18,21-22,24,26,28,31-33,35-36,38-41,43-44,46-54H2,1-3H3/b10-7-,19-16-,23-20-,27-25-,30-29-,37-34-,45-42-/t55-/m0/s1
InChIKey
NFCGZMZRDOOPRR-MGRVWFEWSA-N
Compound name
[(2S)-3-[(Z)-octadec-11-enoyl]oxy-2-pentadecanoyloxypropyl] (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

890.7363 Da
Monoisotopic Mass

20.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.74358 314.2
[M+Na]+ 913.72552 321.0
[M-H]- 889.72902 301.1
[M+NH4]+ 908.77012 323.2
[M+K]+ 929.69946 328.2
[M+H-H2O]+ 873.73356 314.6
[M+HCOO]- 935.73450 314.0
[M+CH3COO]- 949.75015 314.4
[M+Na-2H]- 911.71097 294.3
[M]+ 890.73575 315.0
[M]- 890.73685 315.0
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.