CID 93725

Butanoic acid, 3-oxo-, hexadecyl ester

Structural Information

Molecular Formula
C20H38O3
SMILES
CCCCCCCCCCCCCCCCOC(=O)CC(=O)C
InChI
InChI=1S/C20H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-20(22)18-19(2)21/h3-18H2,1-2H3
InChIKey
QJADJIMJRBMECI-UHFFFAOYSA-N
Compound name
hexadecyl 3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

326.2821 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.28938 190.0
[M+Na]+ 349.27132 191.6
[M-H]- 325.27482 187.8
[M+NH4]+ 344.31592 204.1
[M+K]+ 365.24526 188.8
[M+H-H2O]+ 309.27936 182.8
[M+HCOO]- 371.28030 208.3
[M+CH3COO]- 385.29595 214.2
[M+Na-2H]- 347.25677 187.1
[M]+ 326.28155 198.2
[M]- 326.28265 198.2
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