CID 156962702

7-oxooctanoylcarnitine

Structural Information

Molecular Formula
C15H28NO5
SMILES
CC(=O)CCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C15H27NO5/c1-12(17)8-6-5-7-9-15(20)21-13(10-14(18)19)11-16(2,3)4/h13H,5-11H2,1-4H3/p+1
InChIKey
HUHLJIRVNXKSCG-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(7-oxooctanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.19675 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.20403 171.4
[M+Na]+ 325.18597 174.4
[M-H]- 301.18947 170.9
[M+NH4]+ 320.23057 190.1
[M+K]+ 341.15991 169.1
[M+H-H2O]+ 285.19401 168.5
[M+HCOO]- 347.19495 195.7
[M+CH3COO]- 361.21060 201.7
[M+Na-2H]- 323.17142 173.1
[M]+ 302.19620 175.4
[M]- 302.19730 175.4
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.