CID 56937873

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

Structural Information

Molecular Formula
C56H92O6
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)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C56H92O6/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/h7,10,16-17,19-20,24-27,30-33,37,40,53H,4-6,8-9,11-15,18,21-23,28-29,34-36,38-39,41-52H2,1-3H3/b10-7-,19-16-,20-17-,26-24-,27-25-,32-30-,33-31-,40-37-/t53-/m1/s1
InChIKey
XUPUFKKDHLTVCA-FXWZWGIBSA-N
Compound name
[(2R)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-tridecanoyloxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

860.6894 Da
Monoisotopic Mass

18.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.69668 306.9
[M+Na]+ 883.67862 314.6
[M-H]- 859.68212 295.3
[M+NH4]+ 878.72322 316.2
[M+K]+ 899.65256 320.4
[M+H-H2O]+ 843.68666 307.4
[M+HCOO]- 905.68760 308.2
[M+CH3COO]- 919.70325 308.3
[M+Na-2H]- 881.66407 288.1
[M]+ 860.68885 307.2
[M]- 860.68995 307.2
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.