CID 3068571

4-mercaptobutyryl carnitine chloride

Structural Information

Molecular Formula
C11H22NO4S
SMILES
C[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)CCCS
InChI
InChI=1S/C11H21NO4S/c1-12(2,3)8-9(7-10(13)14)16-11(15)5-4-6-17/h9H,4-8H2,1-3H3,(H-,13,14,17)/p+1/t9-/m1/s1
InChIKey
MINOSRULIXVMPS-SECBINFHSA-O
Compound name
[(2R)-3-carboxy-2-(4-sulfanylbutanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.12695 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.13423 158.9
[M+Na]+ 287.11617 166.5
[M+NH4]+ 282.16077 165.1
[M+K]+ 303.09011 162.9
[M-H]- 263.11967 157.7
[M+Na-2H]- 285.10162 159.8
[M]+ 264.12640 160.0
[M]- 264.12750 160.0
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.