CID 131766212

Tracylglycerol(20:5/15:0/18:0)

Structural Information

Molecular Formula
C56H100O5
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCCC
InChI
InChI=1S/C56H100O5/c1-4-7-10-13-16-19-22-25-27-29-30-32-35-37-40-43-46-49-55(57)60-53-54(61-56(58)50-47-44-41-38-34-24-21-18-15-12-9-6-3)52-59-51-48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,30,32,37,40,54H,4-6,8-9,11-15,17-18,20-24,26,28-29,31,33-36,38-39,41-53H2,1-3H3/b10-7-,19-16-,27-25-,32-30-,40-37-/t54-/m1/s1
InChIKey
IFSVWOFCKQUCDP-PMFYDRQASA-N
Compound name
[(2R)-3-octadecoxy-2-pentadecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

852.7571 Da
Monoisotopic Mass

21.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.76438 315.8
[M+Na]+ 875.74632 316.5
[M+NH4]+ 870.79092 316.6
[M+K]+ 891.72026 319.7
[M-H]- 851.74982 298.1
[M+Na-2H]- 873.73177 310.3
[M]+ 852.75655 312.0
[M]- 852.75765 312.0
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.