CID 131754799

Tg(15:0/18:4(6z,9z,12z,15z)/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C54H88O6
SMILES
CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C54H88O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,32-33,35-36,51H,4-6,9,12-15,18,21-24,29-31,34,37-50H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,35-32-,36-33-/t51-/m0/s1
InChIKey
RATNSBOIJOOATM-HEWFOHBUSA-N
Compound name
[(2S)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentadecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

832.6581 Da
Monoisotopic Mass

17.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.66538 305.3
[M+Na]+ 855.64732 307.7
[M+NH4]+ 850.69192 307.5
[M+K]+ 871.62126 310.3
[M-H]- 831.65082 293.0
[M+Na-2H]- 853.63277 302.3
[M]+ 832.65755 303.4
[M]- 832.65865 303.4
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.