CID 112885

Ethyl 3-oxooctadecanoate

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

24
Patents

326.2821 Da
Monoisotopic Mass

7.7
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

literature stripe

Patent stripe

patents stripe