CID 87943

Octadecyl acetoacetate

Structural Information

Molecular Formula
C22H42O3
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)CC(=O)C
InChI
InChI=1S/C22H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-22(24)20-21(2)23/h3-20H2,1-2H3
InChIKey
BMOMBHKAYGMGCR-UHFFFAOYSA-N
Compound name
octadecyl 3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

982
Patents

354.3134 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.32068 196.0
[M+Na]+ 377.30262 202.3
[M+NH4]+ 372.34722 200.2
[M+K]+ 393.27656 194.6
[M-H]- 353.30612 193.5
[M+Na-2H]- 375.28807 194.7
[M]+ 354.31285 195.8
[M]- 354.31395 195.8
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