Stable isotope standard for analytical research and method development.
- Module Type
- Stable Isotope Standards
- Category
- Drugs & TDM
- CAS
- 1435938-24-1
- Unlabeled CAS
- 1185247-12-4
- PubChem CID
- 117065186
- Molecular Formula
- C46H38D16N6O8S2
- Molecular Weight
- 899.2
AI Isotope Property & Application AnalysisShowHide
Isotope Summary
- Labels
- D16
- Labeled atoms
- 16
- Isotope positions
- Partially confirmed in structure
- Calculation reliability
- Medium, some information should be confirmed
Mass & MS Parameters
- Unlabeled exact mass
- 507.227921 Da
- Labeled exact mass
- 898.444883 Da
- Exact mass shift
- 391.216962 Da
- Nominal mass shift
- 391
| Ion | m/z | Status |
|---|---|---|
| [M+H]+ | 899.452159 | Theoretical |
| [M+Na]+ | 921.434101 | Theoretical |
| [M+NH4]+ | 916.478706 | Theoretical |
| [M-H]- | 897.437606 | Theoretical |
Label Stability
- Overall
- Moderate risk
- Calculation reliability
- Medium, some information should be confirmed
- Carbon-bound deuterium is evaluated by local chemical environment; isotope effects should still be checked experimentally.
Internal Standard Suitability
- Rating
- Medium
- Chromatographic similarity
- Possible isotope effect
- Natural isotope overlap
- Low
- Exact mass separation is 391.216962 Da; MS channel separation should be verified in the final method.
- A parent structure was available or matched for comparison.
- Overall suitability: Medium.
Recommended Applications
LC-MS/MS Quantitative Internal Standard is classified as Recommended based on isotope mapping, mass separation, and label-stability rules.
Isotope Dilution Mass Spectrometry is classified as Recommended based on isotope mapping, mass separation, and label-stability rules.
GC-MS Internal Standard is classified as Possible based on isotope mapping, mass separation, and label-stability rules.
Clinical Mass Spectrometry is classified as Possible based on isotope mapping, mass separation, and label-stability rules.
Bioanalytical Method Development is classified as Recommended based on isotope mapping, mass separation, and label-stability rules.
AI Interpretation
This analysis is based on isotope-aware structure data. The compound contains D16, with an exact mass shift of 391.216962 Da. Label stability is assessed as Moderate risk, and internal-standard suitability is Medium. These results support analytical method development and require experimental validation.
AI-assisted analytical guidance is intended for method-development support. Actual isotope stability, chromatographic behavior, fragmentation and MRM transitions should be experimentally validated.