CID 156961415

2-hydroxy-3-methylbutanedioylcarnitine

Structural Information

Molecular Formula
C12H22NO7
SMILES
CC(C(C(=O)OC(CC(=O)O)C[N+](C)(C)C)O)C(=O)O
InChI
InChI=1S/C12H21NO7/c1-7(11(17)18)10(16)12(19)20-8(5-9(14)15)6-13(2,3)4/h7-8,10,16H,5-6H2,1-4H3,(H-,14,15,17,18)/p+1
InChIKey
LEXKSEXKSFMYHX-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(3-carboxy-2-hydroxybutanoyl)oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.13962 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.14690 161.6
[M+Na]+ 315.12884 166.3
[M+NH4]+ 310.17344 164.3
[M+K]+ 331.10278 169.2
[M-H]- 291.13234 156.7
[M+Na-2H]- 313.11429 159.5
[M]+ 292.13907 160.3
[M]- 292.14017 160.3
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.