CID 131755134

Tracylglycerol(16:0/14:1/18:4)

Structural Information

Molecular Formula
C51H88O6
SMILES
CCCCCCCCCCCCCCCC(=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/C51H88O6/c1-4-7-10-13-16-19-22-24-25-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-28-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24-25,30,32,48H,4-6,8-9,11-14,17,20-23,26-29,31,33-47H2,1-3H3/b10-7-,18-15-,19-16-,25-24-,32-30-/t48-/m0/s1
InChIKey
CRGDJQBQIYRMFT-MCMNZUMQSA-N
Compound name
[(2S)-3-hexadecanoyloxy-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

796.6581 Da
Monoisotopic Mass

18.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.66538 301.4
[M+Na]+ 819.64732 302.6
[M+NH4]+ 814.69192 303.6
[M+K]+ 835.62126 305.2
[M-H]- 795.65082 287.7
[M+Na-2H]- 817.63277 298.1
[M]+ 796.65755 298.8
[M]- 796.65865 298.8
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.