CID 56937469

1-tridecanoyl-2-tetradecanoyl-3-(9z,12z-heptadecadienoyl)-sn-glycerol

Structural Information

Molecular Formula
C47H86O6
SMILES
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C47H86O6/c1-4-7-10-13-16-19-22-23-24-26-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-27-21-18-15-12-9-6-3)53-47(50)41-38-35-32-29-25-20-17-14-11-8-5-2/h13,16,22-23,44H,4-12,14-15,17-21,24-43H2,1-3H3/b16-13-,23-22-/t44-/m1/s1
InChIKey
PUOVKYTZQQHVFX-HXDNMSQDSA-N
Compound name
[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

746.64246 Da
Monoisotopic Mass

18.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.64974 290.1
[M+Na]+ 769.63168 295.6
[M-H]- 745.63518 276.9
[M+NH4]+ 764.67628 297.6
[M+K]+ 785.60562 300.7
[M+H-H2O]+ 729.63972 291.2
[M+HCOO]- 791.64066 289.6
[M+CH3COO]- 805.65631 291.6
[M+Na-2H]- 767.61713 271.7
[M]+ 746.64191 291.0
[M]- 746.64301 291.0
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.