CID 56937882

1-tridecanoyl-2-(5z,8z,11z,14z-eicosatetraenoyl)-3-(5z,8z,11z,14z,17z-eicosapentaenoyl)-sn-glycerol

Structural Information

Molecular Formula
C56H90O6
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C56H90O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,24-27,30-33,37-38,40-41,53H,4-6,8-9,11-15,18,21-23,28-29,34-36,39,42-52H2,1-3H3/b10-7-,19-16-,20-17-,26-24-,27-25-,32-30-,33-31-,40-37-,41-38-/t53-/m1/s1
InChIKey
DLLVEIDKQXMEBY-NRKKBABDSA-N
Compound name
[(2R)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-tridecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

858.67377 Da
Monoisotopic Mass

18.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.68105 305.4
[M+Na]+ 881.66299 313.7
[M-H]- 857.66649 294.6
[M+NH4]+ 876.70759 315.0
[M+K]+ 897.63693 319.0
[M+H-H2O]+ 841.67103 306.0
[M+HCOO]- 903.67197 307.5
[M+CH3COO]- 917.68762 307.3
[M+Na-2H]- 879.64844 287.1
[M]+ 858.67322 305.5
[M]- 858.67432 305.5
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.