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

1
Patents

264.12695 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.134226 157.9
[M+Na]+ 287.116168 161.8
[M-H]- 263.119674 157.8
[M+NH4]+ 282.160773 174.4
[M+K]+ 303.090108 155.8
[M+H-H2O]+ 247.124210 155.0
[M+HCOO]- 309.125151 171.9
[M+CH3COO]- 323.140801 191.7
[M+Na-2H]- 285.101616 159.9
[M]+ 264.12640142 161.9
[M]- 264.12749858 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.