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 157.9
[M+Na]+ 287.11617 161.8
[M-H]- 263.11967 157.8
[M+NH4]+ 282.16077 174.4
[M+K]+ 303.09011 155.8
[M+H-H2O]+ 247.12421 155.0
[M+HCOO]- 309.12515 171.9
[M+CH3COO]- 323.14080 191.7
[M+Na-2H]- 285.10162 159.9
[M]+ 264.12640 161.9
[M]- 264.12750 161.9
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.