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

164
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 152.2
[M+Na]+ 269.12338 156.9
[M-H]- 245.12688 152.5
[M+NH4]+ 264.16798 169.1
[M+K]+ 285.09732 152.6
[M+H-H2O]+ 229.13142 150.1
[M+HCOO]- 291.13236 171.4
[M+CH3COO]- 305.14801 189.7
[M+Na-2H]- 267.10883 156.0
[M]+ 246.13361 154.7
[M]- 246.13471 154.7
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