CID 56940138

1-(6z,9z,12z-octadecatrienoyl)-2-(9z,12z,15z-octadecatrienoyl)-3-nonadecanoyl-sn-glycerol

Structural Information

Molecular Formula
C58H100O6
SMILES
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C58H100O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-57(60)63-54-55(64-58(61)52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,26-27,29-30,35,38,55H,4-8,10-11,13-16,19,22-25,28,31-34,36-37,39-54H2,1-3H3/b12-9-,20-17-,21-18-,29-26-,30-27-,38-35-/t55-/m1/s1
InChIKey
NUGPJMHUHWYFBO-HAVTXTANSA-N
Compound name
[(2S)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] nonadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

892.752 Da
Monoisotopic Mass

21.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.75928 315.9
[M+Na]+ 915.74122 322.1
[M-H]- 891.74472 302.0
[M+NH4]+ 910.78582 324.6
[M+K]+ 931.71516 329.7
[M+H-H2O]+ 875.74926 316.3
[M+HCOO]- 937.75020 314.9
[M+CH3COO]- 951.76585 315.4
[M+Na-2H]- 913.72667 295.5
[M]+ 892.75145 316.9
[M]- 892.75255 316.9
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.