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
2
Annotation Hits

0
References

63
Patents

326.2821 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.289376 190.0
[M+Na]+ 349.271318 191.6
[M-H]- 325.274824 187.8
[M+NH4]+ 344.315923 204.1
[M+K]+ 365.245258 188.8
[M+H-H2O]+ 309.279360 182.8
[M+HCOO]- 371.280301 208.3
[M+CH3COO]- 385.295951 214.2
[M+Na-2H]- 347.256766 187.1
[M]+ 326.28155142 198.2
[M]- 326.28264858 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