CID 3068577

2-mercaptobutyryl carnitine chloride

Structural Information

Molecular Formula
C11H22NO4S
SMILES
CCC(C(=O)OC(CC(=O)O)C[N+](C)(C)C)S
InChI
InChI=1S/C11H21NO4S/c1-5-9(17)11(15)16-8(6-10(13)14)7-12(2,3)4/h8-9H,5-7H2,1-4H3,(H-,13,14,17)/p+1
InChIKey
KWZAZXGBTBTOKR-UHFFFAOYSA-O
Compound name
[3-carboxy-2-(2-sulfanylbutanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

264.12695 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.134226 157.1
[M+Na]+ 287.116168 160.7
[M-H]- 263.119674 157.1
[M+NH4]+ 282.160773 173.5
[M+K]+ 303.090108 155.3
[M+H-H2O]+ 247.124210 154.3
[M+HCOO]- 309.125151 170.1
[M+CH3COO]- 323.140801 192.5
[M+Na-2H]- 285.101616 158.1
[M]+ 264.12640142 160.5
[M]- 264.12749858 160.5
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

patents stripe