CID 131765889

Tracylglycerol(18:4/15:0/18:0)

Structural Information

Molecular Formula
C54H98O5
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCCC
InChI
InChI=1S/C54H98O5/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-57-50-52(59-54(56)48-45-42-39-36-32-24-21-18-15-12-9-6-3)51-58-53(55)47-44-41-38-35-33-30-28-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,28,33,35,52H,4-7,9-10,12-16,18-19,21-25,27,29-32,34,36-51H2,1-3H3/b11-8-,20-17-,28-26-,35-33-/t52-/m1/s1
InChIKey
ALZLIMFDCNEOFD-UEQASENPSA-N
Compound name
[(2R)-3-octadecoxy-2-pentadecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

826.74146 Da
Monoisotopic Mass

21.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.74874 307.4
[M+Na]+ 849.73068 312.4
[M-H]- 825.73418 290.2
[M+NH4]+ 844.77528 312.7
[M+K]+ 865.70462 319.4
[M+H-H2O]+ 809.73872 307.1
[M+HCOO]- 871.73966 307.6
[M+CH3COO]- 885.75531 306.6
[M+Na-2H]- 847.71613 286.6
[M]+ 826.74091 307.9
[M]- 826.74201 307.9
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.