CID 22361084

4-ethoxy-4-oxobutanoylcarnitine

Structural Information

Molecular Formula
C13H24NO6
SMILES
CCOC(=O)CCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C13H23NO6/c1-5-19-12(17)6-7-13(18)20-10(8-11(15)16)9-14(2,3)4/h10H,5-9H2,1-4H3/p+1
InChIKey
MULKWTHJWQWGSM-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(4-ethoxy-4-oxobutanoyl)oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.16037 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.16765 164.7
[M+Na]+ 313.14959 168.4
[M-H]- 289.15309 164.5
[M+NH4]+ 308.19419 185.5
[M+K]+ 329.12353 164.2
[M+H-H2O]+ 273.15763 161.9
[M+HCOO]- 335.15857 191.2
[M+CH3COO]- 349.17422 197.1
[M+Na-2H]- 311.13504 167.6
[M]+ 290.15982 169.2
[M]- 290.16092 169.2
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

No patent data available for this compound.