CID 131759769

Tg(16:1(9z)/18:4(6z,9z,12z,15z)/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C55H88O6
SMILES
CCCCCC/C=C\CCCCCCCC(=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/C55H88O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-21,24-28,33-34,36-37,52H,4-6,9,12-15,18,22-23,29-32,35,38-51H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,24-21-,27-25-,28-26-,36-33-,37-34-/t52-/m0/s1
InChIKey
XVAIUFYOCQGQHS-FPMQGTJBSA-N
Compound name
[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

844.6581 Da
Monoisotopic Mass

17.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.66538 302.5
[M+Na]+ 867.64732 310.9
[M-H]- 843.65082 292.1
[M+NH4]+ 862.69192 312.1
[M+K]+ 883.62126 315.9
[M+H-H2O]+ 827.65536 303.1
[M+HCOO]- 889.65630 305.0
[M+CH3COO]- 903.67195 304.7
[M+Na-2H]- 865.63277 284.5
[M]+ 844.65755 302.5
[M]- 844.65865 302.5
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.