CID 156962592

3-oxohexanoylcarnitine

Structural Information

Molecular Formula
C13H24NO5
SMILES
CCCC(=O)CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C13H23NO5/c1-5-6-10(15)7-13(18)19-11(8-12(16)17)9-14(2,3)4/h11H,5-9H2,1-4H3/p+1
InChIKey
YNFKMFPQTDEFBX-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(3-oxohexanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.16544 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.17272 161.9
[M+Na]+ 297.15466 165.6
[M-H]- 273.15816 161.7
[M+NH4]+ 292.19926 182.5
[M+K]+ 313.12860 160.8
[M+H-H2O]+ 257.16270 159.3
[M+HCOO]- 319.16364 180.4
[M+CH3COO]- 333.17929 195.7
[M+Na-2H]- 295.14011 164.6
[M]+ 274.16489 165.1
[M]- 274.16599 165.1
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.