CID 171117757

3s-hydroxyoctanoylcarnitine

Structural Information

Molecular Formula
C15H30NO5
SMILES
CCCCC[C@@H](CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C)O
InChI
InChI=1S/C15H29NO5/c1-5-6-7-8-12(17)9-15(20)21-13(10-14(18)19)11-16(2,3)4/h12-13,17H,5-11H2,1-4H3/p+1/t12-,13+/m0/s1
InChIKey
LUBMSOHGUAAXAM-QWHCGFSZSA-O
Compound name
[(2R)-3-carboxy-2-[(3S)-3-hydroxyoctanoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.2124 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.21968 173.4
[M+Na]+ 327.20162 175.5
[M-H]- 303.20512 171.4
[M+NH4]+ 322.24622 189.6
[M+K]+ 343.17556 170.0
[M+H-H2O]+ 287.20966 170.6
[M+HCOO]- 349.21060 195.3
[M+CH3COO]- 363.22625 200.1
[M+Na-2H]- 325.18707 174.5
[M]+ 304.21185 176.1
[M]- 304.21295 176.1
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.