CID 56936480

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

Structural Information

Molecular Formula
C55H86O6
SMILES
CCCCCCCCCCCC(=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\C/C=C\CC
InChI
InChI=1S/C55H86O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,23-26,29-32,36-37,39-40,52H,4-6,9,12-15,18,21-22,27-28,33-35,38,41-51H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,25-23-,26-24-,31-29-,32-30-,39-36-,40-37-/t52-/m1/s1
InChIKey
XAWJFOLPSJMJNE-JSPQBSFLSA-N
Compound name
[(2R)-3-dodecanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

842.64246 Da
Monoisotopic Mass

16.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.64974 301.1
[M+Na]+ 865.63168 310.1
[M-H]- 841.63518 291.5
[M+NH4]+ 860.67628 311.0
[M+K]+ 881.60562 314.6
[M+H-H2O]+ 825.63972 301.8
[M+HCOO]- 887.64066 304.4
[M+CH3COO]- 901.65631 303.6
[M+Na-2H]- 863.61713 283.6
[M]+ 842.64191 300.9
[M]- 842.64301 300.9
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.