CID 56937660

1-tridecanoyl-2-(9z-heptadecenoyl)-3-eicosanoyl-sn-glycerol

Structural Information

Molecular Formula
C53H100O6
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCC
InChI
InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-24-26-27-28-30-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-25-23-20-17-14-11-8-5-2/h23,25,50H,4-22,24,26-49H2,1-3H3/b25-23-/t50-/m1/s1
InChIKey
OXSNSSLWBYUBBW-CMPWZDCQSA-N
Compound name
[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-tridecanoyloxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

832.752 Da
Monoisotopic Mass

22.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.75928 310.9
[M+Na]+ 855.74122 314.9
[M-H]- 831.74472 294.7
[M+NH4]+ 850.78582 318.0
[M+K]+ 871.71516 322.8
[M+H-H2O]+ 815.74926 311.4
[M+HCOO]- 877.75020 307.4
[M+CH3COO]- 891.76585 308.0
[M+Na-2H]- 853.72667 289.8
[M]+ 832.75145 312.4
[M]- 832.75255 312.4
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.