CID 56938889

1-pentadecanoyl-2-(9z,12z-heptadecadienoyl)-3-octadecanoyl-sn-glycerol

Structural Information

Molecular Formula
C53H98O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-24-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-28-26-23-20-17-14-11-8-5-2/h14,17,23,26,50H,4-13,15-16,18-22,24-25,27-49H2,1-3H3/b17-14-,26-23-/t50-/m1/s1
InChIKey
KWZIUBRDEHNCQT-GHPUNEOGSA-N
Compound name
[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

830.7363 Da
Monoisotopic Mass

21.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.74358 308.8
[M+Na]+ 853.72552 313.3
[M-H]- 829.72902 293.3
[M+NH4]+ 848.77012 316.2
[M+K]+ 869.69946 320.8
[M+H-H2O]+ 813.73356 309.3
[M+HCOO]- 875.73450 306.1
[M+CH3COO]- 889.75015 307.0
[M+Na-2H]- 851.71097 288.1
[M]+ 830.73575 310.1
[M]- 830.73685 310.1
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.