CID 156962626

3-oxoheptanoylcarnitine

Structural Information

Molecular Formula
C14H26NO5
SMILES
CCCCC(=O)CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C14H25NO5/c1-5-6-7-11(16)8-14(19)20-12(9-13(17)18)10-15(2,3)4/h12H,5-10H2,1-4H3/p+1
InChIKey
NLTOPJKYHBVXAS-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(3-oxoheptanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.1811 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.18838 166.6
[M+Na]+ 311.17032 170.0
[M-H]- 287.17382 166.3
[M+NH4]+ 306.21492 186.3
[M+K]+ 327.14426 165.0
[M+H-H2O]+ 271.17836 163.9
[M+HCOO]- 333.17930 192.2
[M+CH3COO]- 347.19495 198.7
[M+Na-2H]- 309.15577 168.8
[M]+ 288.18055 170.2
[M]- 288.18165 170.2
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.