CID 92179369

3-methylglutarylcarnitine

Structural Information

Molecular Formula
C13H24NO6
SMILES
C[C@H](CC(=O)O)CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)/p+1/t9-,10-/m1/s1
InChIKey
HFCPFJNSBPQJDP-NXEZZACHSA-O
Compound name
[(2R)-3-carboxy-2-[(3R)-4-carboxy-3-methylbutanoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

5
References

2
Patents

290.16037 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.16765 163.9
[M+Na]+ 313.14959 166.9
[M-H]- 289.15309 162.4
[M+NH4]+ 308.19419 182.5
[M+K]+ 329.12353 162.4
[M+H-H2O]+ 273.15763 161.5
[M+HCOO]- 335.15857 184.8
[M+CH3COO]- 349.17422 196.1
[M+Na-2H]- 311.13504 165.2
[M]+ 290.15982 166.0
[M]- 290.16092 166.0
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.