CID 56937791

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

Structural Information

Molecular Formula
C53H94O6
SMILES
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C53H94O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-30-27-25-23-20-17-14-11-8-5-2/h8,11,17,20,25,27,32,35,50H,4-7,9-10,12-16,18-19,21-24,26,28-31,33-34,36-49H2,1-3H3/b11-8-,20-17-,27-25-,35-32-/t50-/m1/s1
InChIKey
XECCMAXKFAAKSU-LOHFTLRCSA-N
Compound name
[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-tridecanoyloxypropyl] nonadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

826.705 Da
Monoisotopic Mass

20.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.71228 304.8
[M+Na]+ 849.69422 310.6
[M-H]- 825.69772 291.0
[M+NH4]+ 844.73882 312.8
[M+K]+ 865.66816 317.1
[M+H-H2O]+ 809.70226 305.5
[M+HCOO]- 871.70320 303.8
[M+CH3COO]- 885.71885 304.9
[M+Na-2H]- 847.67967 285.2
[M]+ 826.70445 305.7
[M]- 826.70555 305.7
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.