CID 12879830

3-oxobutanoylcarnitine

Structural Information

Molecular Formula
C11H20NO5
SMILES
CC(=O)CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C11H19NO5/c1-8(13)5-11(16)17-9(6-10(14)15)7-12(2,3)4/h9H,5-7H2,1-4H3/p+1
InChIKey
NGHNCQYFTPFRAD-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(3-oxobutanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

159
Patents

246.13416 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.14144 153.2
[M+Na]+ 269.12338 160.9
[M+NH4]+ 264.16798 158.3
[M+K]+ 285.09732 160.5
[M-H]- 245.12688 151.0
[M+Na-2H]- 267.10883 154.0
[M]+ 246.13361 153.5
[M]- 246.13471 153.5
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