CID 131765931

Tracylglycerol(18:4/16:1/18:0)

Structural Information

Molecular Formula
C55H98O5
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C55H98O5/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-50-58-51-53(60-55(57)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)52-59-54(56)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h8,11,17,20-21,24,26,28,33,36,53H,4-7,9-10,12-16,18-19,22-23,25,27,29-32,34-35,37-52H2,1-3H3/b11-8-,20-17-,24-21-,28-26-,36-33-/t53-/m1/s1
InChIKey
JTHKVFDOMHYCNA-AIUSJKFJSA-N
Compound name
[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

838.74146 Da
Monoisotopic Mass

20.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.74874 312.7
[M+Na]+ 861.73068 313.5
[M+NH4]+ 856.77528 313.4
[M+K]+ 877.70462 316.5
[M-H]- 837.73418 295.2
[M+Na-2H]- 859.71613 307.4
[M]+ 838.74091 308.9
[M]- 838.74201 308.9
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.