CID 44154196

Isocetyl stearoyl stearate

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2031
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 310.8
[M+Na]+ 813.76705 309.9
[M+NH4]+ 808.81165 312.0
[M+K]+ 829.74099 312.5
[M-H]- 789.77055 291.2
[M+Na-2H]- 811.75250 304.7
[M]+ 790.77728 306.0
[M]- 790.77838 306.0
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

patents stripe