CID 87221

Behenyl behenate

Structural Information

Molecular Formula
C44H88O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C44H88O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-44(45)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-43H2,1-2H3
InChIKey
NJIMZDGGLTUCPX-UHFFFAOYSA-N
Compound name
docosyl docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

3229
Patents

648.6784 Da
Monoisotopic Mass

21.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.68568 279.2
[M+Na]+ 671.66762 279.3
[M+NH4]+ 666.71222 277.2
[M+K]+ 687.64156 279.8
[M-H]- 647.67112 257.0
[M+Na-2H]- 669.65307 274.4
[M]+ 648.67785 273.2
[M]- 648.67895 273.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe