CID 3068579

5-mercaptovaleryl carnitine chloride

Structural Information

Molecular Formula
C12H24NO4S
SMILES
C[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)CCCCS
InChI
InChI=1S/C12H23NO4S/c1-13(2,3)9-10(8-11(14)15)17-12(16)6-4-5-7-18/h10H,4-9H2,1-3H3,(H-,14,15,18)/p+1/t10-/m1/s1
InChIKey
TWBXWUIAKPZZPP-SNVBAGLBSA-O
Compound name
[(2R)-3-carboxy-2-(5-sulfanylpentanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.1426 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.14988 162.5
[M+Na]+ 301.13182 166.0
[M-H]- 277.13532 162.2
[M+NH4]+ 296.17642 178.4
[M+K]+ 317.10576 159.7
[M+H-H2O]+ 261.13986 159.4
[M+HCOO]- 323.14080 176.2
[M+CH3COO]- 337.15645 194.7
[M+Na-2H]- 299.11727 164.0
[M]+ 278.14205 166.9
[M]- 278.14315 166.9
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.