1. Primary Information
| English name: | (R)-4-hydroxy-N,N,N-trimethyl-10-oxo-7-[(1-oxohexadecyl-1-13C)oxy]-3,5,9-trioxa-4-phosphapentacosan-1-aminium-10-13C, 4-oxide, inner salt |
| CAS No.: | 65277-91-0 |
| Molecular formula: | C40H80NO8P |
| Molecular weight: | 736.0 g/mol |
| SMILES: | CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 50mg | >97% | 5344 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
Coming soon
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(2R)-2,3-di((113C)hexadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
4.2 InChI
InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1/i39+1,40+1
4.3 InChIKey
KILNVBDSWZSGLL-NYGHEXGZSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
4.5 Isomeric SMILES
CCCCCCCCCCCCCCC[13C](=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O[13C](=O)CCCCCCCCCCCCCCC
4.6 SDF file
Coming soon
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
Coming soon
5.4 Infrared spectroscopy (IR)
Coming soon
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
Coming soon
-- No 3D model data available --
