CID 129663781

2-methyl-3-hydroxybutyrylcarnitine

Structural Information

Molecular Formula
C12H24NO5
SMILES
CC(C(C)O)C(=O)C(CC(=O)O)(C[N+](C)(C)C)O
InChI
InChI=1S/C12H23NO5/c1-8(9(2)14)11(17)12(18,6-10(15)16)7-13(3,4)5/h8-9,14,18H,6-7H2,1-5H3/p+1
InChIKey
ALEHQUVOXVDBJC-UHFFFAOYSA-O
Compound name
[2-(carboxymethyl)-2,5-dihydroxy-4-methyl-3-oxohexyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

262.16544 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.17272 155.8
[M+Na]+ 285.15466 159.2
[M-H]- 261.15816 153.3
[M+NH4]+ 280.19926 170.7
[M+K]+ 301.12860 154.2
[M+H-H2O]+ 245.16270 154.6
[M+HCOO]- 307.16364 170.0
[M+CH3COO]- 321.17929 189.7
[M+Na-2H]- 283.14011 159.5
[M]+ 262.16489 155.1
[M]- 262.16599 155.1
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.