CID 5312922

3-oxoicosanoic acid

Structural Information

Molecular Formula
C20H38O3
SMILES
CCCCCCCCCCCCCCCCCC(=O)CC(=O)O
InChI
InChI=1S/C20H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23/h2-18H2,1H3,(H,22,23)
InChIKey
MZPZMTFDSVTILM-UHFFFAOYSA-N
Compound name
3-oxoicosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

130
Patents

326.2821 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.28938 190.1
[M+Na]+ 349.27132 191.1
[M-H]- 325.27482 186.4
[M+NH4]+ 344.31592 203.4
[M+K]+ 365.24526 187.5
[M+H-H2O]+ 309.27936 183.1
[M+HCOO]- 371.28030 206.9
[M+CH3COO]- 385.29595 212.2
[M+Na-2H]- 347.25677 186.7
[M]+ 326.28155 196.4
[M]- 326.28265 196.4
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