CID 56937115

1-dodecanoyl-2-hexadecanoyl-3-(9z,12z-heptadecadienoyl)-sn-glycerol

Structural Information

Molecular Formula
C48H88O6
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C48H88O6/c1-4-7-10-13-16-19-21-23-25-26-29-32-35-38-41-47(50)53-44-45(43-52-46(49)40-37-34-31-28-18-15-12-9-6-3)54-48(51)42-39-36-33-30-27-24-22-20-17-14-11-8-5-2/h13,16,21,23,45H,4-12,14-15,17-20,22,24-44H2,1-3H3/b16-13-,23-21-/t45-/m1/s1
InChIKey
FDMDYRSWABNJCX-DOWFJGQNSA-N
Compound name
[(2R)-3-dodecanoyloxy-2-hexadecanoyloxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

760.6581 Da
Monoisotopic Mass

18.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.66538 293.3
[M+Na]+ 783.64732 298.6
[M-H]- 759.65082 279.7
[M+NH4]+ 778.69192 300.7
[M+K]+ 799.62126 304.1
[M+H-H2O]+ 743.65536 294.3
[M+HCOO]- 805.65630 292.4
[M+CH3COO]- 819.67195 294.2
[M+Na-2H]- 781.63277 274.5
[M]+ 760.65755 294.2
[M]- 760.65865 294.2
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.