CID 113438

2-hexyldecyl 12-[(1-oxooctadecyl)oxy]octadecanoate

Structural Information

Molecular Formula
C52H102O4
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC
InChI
InChI=1S/C52H102O4/c1-5-9-13-16-18-19-20-21-22-23-24-27-31-35-41-47-52(54)56-50(44-36-12-8-4)45-39-33-29-26-25-28-30-34-40-46-51(53)55-48-49(42-37-15-11-7-3)43-38-32-17-14-10-6-2/h49-50H,5-48H2,1-4H3
InChIKey
RIJAEBZWLPQQGE-UHFFFAOYSA-N
Compound name
2-hexyldecyl 13-octadecanoyloxyoctadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

790.77783 Da
Monoisotopic Mass

23.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.78511 306.7
[M+Na]+ 813.76705 310.6
[M-H]- 789.77055 287.9
[M+NH4]+ 808.81165 311.6
[M+K]+ 829.74099 319.3
[M+H-H2O]+ 773.77509 306.8
[M+HCOO]- 835.77603 301.8
[M+CH3COO]- 849.79168 304.9
[M+Na-2H]- 811.75250 285.7
[M]+ 790.77728 307.7
[M]- 790.77838 307.7
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.