CID 131759268

Tracylglycerol(16:1/14:0/20:5)

Structural Information

Molecular Formula
C53H90O6
SMILES
CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C53H90O6/c1-4-7-10-13-16-19-22-24-25-26-27-29-32-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-31-28-23-20-17-14-11-8-5-2/h7,10,16,19-20,23-25,27,29,34,37,50H,4-6,8-9,11-15,17-18,21-22,26,28,30-33,35-36,38-49H2,1-3H3/b10-7-,19-16-,23-20-,25-24-,29-27-,37-34-/t50-/m0/s1
InChIKey
SXDWPXDKOVBFQY-PDIIZDKVSA-N
Compound name
[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

822.67377 Da
Monoisotopic Mass

18.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.68105 306.0
[M+Na]+ 845.66299 307.5
[M+NH4]+ 840.70759 308.1
[M+K]+ 861.63693 310.3
[M-H]- 821.66649 292.4
[M+Na-2H]- 843.64844 302.4
[M]+ 822.67322 303.5
[M]- 822.67432 303.5
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.