CID 56937300

1-dodecanoyl-2-(6z,9z,12z-octadecatrienoyl)-3-(5z,8z,11z,14z,17z-eicosapentaenoyl)-sn-glycerol

Structural Information

Molecular Formula
C53H86O6
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)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C53H86O6/c1-4-7-10-13-16-19-21-23-25-26-28-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-30-27-24-22-20-17-14-11-8-5-2/h7,10,16-17,19-20,23-25,27-29,32,34-35,37,50H,4-6,8-9,11-15,18,21-22,26,30-31,33,36,38-49H2,1-3H3/b10-7-,19-16-,20-17-,25-23-,27-24-,29-28-,35-32-,37-34-/t50-/m1/s1
InChIKey
BXENNNBMTGOBFO-QAWVGBCRSA-N
Compound name
[(2R)-3-dodecanoyloxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]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

818.64246 Da
Monoisotopic Mass

17.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.64974 298.0
[M+Na]+ 841.63168 306.2
[M-H]- 817.63518 287.5
[M+NH4]+ 836.67628 307.3
[M+K]+ 857.60562 310.8
[M+H-H2O]+ 801.63972 298.8
[M+HCOO]- 863.64066 300.4
[M+CH3COO]- 877.65631 300.6
[M+Na-2H]- 839.61713 280.3
[M]+ 818.64191 298.1
[M]- 818.64301 298.1
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.