CID 131758608

Tg(14:1(9z)/15:0/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C52H88O6
SMILES
CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C52H88O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-31-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-30-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24-25,27-28,33,36,49H,4-6,8-9,11-14,17,20-23,26,29-32,34-35,37-48H2,1-3H3/b10-7-,18-15-,19-16-,25-24-,28-27-,36-33-/t49-/m0/s1
InChIKey
FTJWNHUETRYCAW-WWGUSDKKSA-N
Compound name
[(2S)-2-pentadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

808.6581 Da
Monoisotopic Mass

17.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.66538 302.7
[M+Na]+ 831.64732 304.3
[M+NH4]+ 826.69192 304.9
[M+K]+ 847.62126 306.9
[M-H]- 807.65082 289.4
[M+Na-2H]- 829.63277 299.5
[M]+ 808.65755 300.3
[M]- 808.65865 300.3
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.