CID 156962803

9-oxononanoylcarnitine

Structural Information

Molecular Formula
C16H30NO5
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCCCCC=O
InChI
InChI=1S/C16H29NO5/c1-17(2,3)13-14(12-15(19)20)22-16(21)10-8-6-4-5-7-9-11-18/h11,14H,4-10,12-13H2,1-3H3/p+1
InChIKey
IIKLNAQQHGNSRA-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(9-oxononanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.2124 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21968 176.8
[M+Na]+ 339.20162 179.5
[M-H]- 315.20512 176.0
[M+NH4]+ 334.24622 193.3
[M+K]+ 355.17556 173.4
[M+H-H2O]+ 299.20966 173.5
[M+HCOO]- 361.21060 202.4
[M+CH3COO]- 375.22625 203.9
[M+Na-2H]- 337.18707 179.1
[M]+ 316.21185 181.8
[M]- 316.21295 181.8
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.