CID 156963023

5-[(3s)-1,2-dithiolan-3-yl]pentanoylcarnitine

Structural Information

Molecular Formula
C15H28NO4S2
SMILES
C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCC1CCSS1
InChI
InChI=1S/C15H27NO4S2/c1-16(2,3)11-12(10-14(17)18)20-15(19)7-5-4-6-13-8-9-21-22-13/h12-13H,4-11H2,1-3H3/p+1
InChIKey
OCXQKUQLUPSAMX-UHFFFAOYSA-O
Compound name
[3-carboxy-2-[5-(dithiolan-3-yl)pentanoyloxy]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.14597 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.15325 181.0
[M+Na]+ 373.13519 182.0
[M-H]- 349.13869 182.4
[M+NH4]+ 368.17979 195.3
[M+K]+ 389.10913 174.0
[M+H-H2O]+ 333.14323 177.2
[M+HCOO]- 395.14417 187.5
[M+CH3COO]- 409.15982 204.2
[M+Na-2H]- 371.12064 179.2
[M]+ 350.14542 182.7
[M]- 350.14652 182.7
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.