CID 56937679

1-tridecanoyl-2-(9z,12z-heptadecadienoyl)-3-(6z,9z,12z,15z-octadecatetraenoyl)-sn-glycerol

Structural Information

Molecular Formula
C51H86O6
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C51H86O6/c1-4-7-10-13-16-19-22-24-26-28-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-27-25-23-20-17-14-11-8-5-2/h7,10,14,16-17,19,23-26,29,32,48H,4-6,8-9,11-13,15,18,20-22,27-28,30-31,33-47H2,1-3H3/b10-7-,17-14-,19-16-,25-23-,26-24-,32-29-/t48-/m1/s1
InChIKey
CSZJXSMZKHWIQG-JUPVMWQXSA-N
Compound name
[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-tridecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

794.64246 Da
Monoisotopic Mass

17.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.64974 295.2
[M+Na]+ 817.63168 302.5
[M-H]- 793.63518 283.8
[M+NH4]+ 812.67628 303.9
[M+K]+ 833.60562 307.2
[M+H-H2O]+ 777.63972 296.1
[M+HCOO]- 839.64066 296.6
[M+CH3COO]- 853.65631 297.6
[M+Na-2H]- 815.61713 277.2
[M]+ 794.64191 295.4
[M]- 794.64301 295.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.