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 160.9
[M+Na]+ 315.12884 163.5
[M-H]- 291.13234 158.1
[M+NH4]+ 310.17344 178.9
[M+K]+ 331.10278 159.7
[M+H-H2O]+ 275.13688 158.8
[M+HCOO]- 337.13782 177.6
[M+CH3COO]- 351.15347 193.7
[M+Na-2H]- 313.11429 161.3
[M]+ 292.13907 161.4
[M]- 292.14017 161.4
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.