CID 56937697

1-tridecanoyl-2-octadecanoyl-3-(9z,12z-octadecadienoyl)-sn-glycerol

Structural Information

Molecular Formula
C52H96O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C52H96O6/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-29-27-25-23-20-17-14-11-8-5-2/h16,19,24,26,49H,4-15,17-18,20-23,25,27-48H2,1-3H3/b19-16-,26-24-/t49-/m1/s1
InChIKey
MPSZKUJKQLQTGL-LPISRMCOSA-N
Compound name
[(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-tridecanoyloxypropan-2-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

816.7207 Da
Monoisotopic Mass

20.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.72798 305.7
[M+Na]+ 839.70992 310.4
[M-H]- 815.71342 290.7
[M+NH4]+ 834.75452 313.2
[M+K]+ 855.68386 317.5
[M+H-H2O]+ 799.71796 306.4
[M+HCOO]- 861.71890 303.4
[M+CH3COO]- 875.73455 304.4
[M+Na-2H]- 837.69537 285.5
[M]+ 816.72015 306.9
[M]- 816.72125 306.9
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.