CID 131754313

Tracylglycerol(15:0/14:1/18:4)

Structural Information

Molecular Formula
C50H86O6
SMILES
CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C50H86O6/c1-4-7-10-13-16-19-22-24-25-26-29-31-34-37-40-43-49(52)55-46-47(56-50(53)44-41-38-35-32-27-21-18-15-12-9-6-3)45-54-48(51)42-39-36-33-30-28-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24-25,29,31,47H,4-6,8-9,11-14,17,20-23,26-28,30,32-46H2,1-3H3/b10-7-,18-15-,19-16-,25-24-,31-29-/t47-/m0/s1
InChIKey
KHXMHSLXCSZCOZ-LMABFRGASA-N
Compound name
[(2S)-3-pentadecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

782.64246 Da
Monoisotopic Mass

17.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.64974 298.1
[M+Na]+ 805.63168 299.4
[M+NH4]+ 800.67628 300.3
[M+K]+ 821.60562 301.8
[M-H]- 781.63518 284.7
[M+Na-2H]- 803.61713 295.1
[M]+ 782.64191 295.6
[M]- 782.64301 295.6
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.