CID 56936989

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

Structural Information

Molecular Formula
C48H82O6
SMILES
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C48H82O6/c1-4-7-10-13-16-19-21-22-23-24-25-26-27-30-32-35-38-41-47(50)53-44-45(43-52-46(49)40-37-34-31-28-18-15-12-9-6-3)54-48(51)42-39-36-33-29-20-17-14-11-8-5-2/h7,10,16,19,22-23,25-26,30,32,45H,4-6,8-9,11-15,17-18,20-21,24,27-29,31,33-44H2,1-3H3/b10-7-,19-16-,23-22-,26-25-,32-30-/t45-/m1/s1
InChIKey
JKXJQGASFICGNJ-PZKPRRPMSA-N
Compound name
[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropyl] (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

754.61115 Da
Monoisotopic Mass

16.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.61843 287.6
[M+Na]+ 777.60037 294.8
[M-H]- 753.60387 276.5
[M+NH4]+ 772.64497 296.0
[M+K]+ 793.57431 298.8
[M+H-H2O]+ 737.60841 288.7
[M+HCOO]- 799.60935 289.3
[M+CH3COO]- 813.62500 290.9
[M+Na-2H]- 775.58582 270.3
[M]+ 754.61060 287.9
[M]- 754.61170 287.9
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.