CID 56938907

1-pentadecanoyl-2-(9z,12z-heptadecadienoyl)-3-(10z,13z,16z-docosatrienoyl)-sn-glycerol

Structural Information

Molecular Formula
C57H100O6
SMILES
CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-32-26-23-20-17-14-11-8-5-2/h14,16-17,19,23,25-27,29-30,54H,4-13,15,18,20-22,24,28,31-53H2,1-3H3/b17-14-,19-16-,26-23-,27-25-,30-29-/t54-/m1/s1
InChIKey
SSWYEWRGQGJSMC-CFHODFJSSA-N
Compound name
[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

880.752 Da
Monoisotopic Mass

21.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.75928 314.8
[M+Na]+ 903.74122 320.6
[M-H]- 879.74472 300.4
[M+NH4]+ 898.78582 323.2
[M+K]+ 919.71516 328.3
[M+H-H2O]+ 863.74926 315.2
[M+HCOO]- 925.75020 313.2
[M+CH3COO]- 939.76585 313.9
[M+Na-2H]- 901.72667 294.3
[M]+ 880.75145 315.9
[M]- 880.75255 315.9
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.