CID 3068573

Mercaptoacetyl carnitine chloride

Structural Information

Molecular Formula
C9H18NO4S
SMILES
C[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)CS
InChI
InChI=1S/C9H17NO4S/c1-10(2,3)5-7(4-8(11)12)14-9(13)6-15/h7H,4-6H2,1-3H3,(H-,11,12,15)/p+1/t7-/m1/s1
InChIKey
FLUQNZFZFHCOHH-SSDOTTSWSA-O
Compound name
[(2R)-3-carboxy-2-(2-sulfanylacetyl)oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.09566 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.10294 148.7
[M+Na]+ 259.08488 153.4
[M-H]- 235.08838 149.0
[M+NH4]+ 254.12948 166.3
[M+K]+ 275.05882 147.9
[M+H-H2O]+ 219.09292 146.1
[M+HCOO]- 281.09386 163.4
[M+CH3COO]- 295.10951 185.7
[M+Na-2H]- 257.07033 151.6
[M]+ 236.09511 152.0
[M]- 236.09621 152.0
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.