CI-1029
2799
Reference
CI-1029 Structure
Systematic / IUPAC Name: (6S)-6-[2-(4-Aminophenyl)ethyl]-4-hydroxy-3-{[4-(hydroxymethyl)-5-methyl-2-(2-methyl-2-propanyl)phenyl]sulfanyl}-6-isopropyl-5,6-dihydro-2H-pyran-2-one
ID: Reference2799
Other Names: 2H-Pyran-2-one, 6(S)-[2-(4-aminophenyl)ethyl]-3-{[2-(1,1-dimethylethyl)-4-(hydroxymethyl)-5-methylphenyl]thio}-5,6-dihydro-4-hydroxy-6-(1-methylethyl)-
Formula: C28H37NO4S
Spectral Data
CI-1029 mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Q Exactive Orbitrap |
| No. of Spectral Trees | 2 |
| No. of Spectra | 238 |
| Tandem Spectra | MS1, MS2 |
| Ionization Methods | ESI |
| Analyzers | FT |
| Last Modification | 6/12/2015 11:30:06 AM |
Identificators
| InChI | InChI=1S/C28H37NO4S/c1-17(2)28(12-11-19-7-9-21(29)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-30)14-22(24)27(4,5)6/h7-10,13-14,17,30-31H,11-12,15-16,29H2,1-6H3/t28-/m0/s1 |
| InChI Key | ZUBPKHVCBGWWGO-NDEPHWFRSA-N |
| Canonical SMILES | CC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)N)C(C)C)O |
| CAS | 207736058 |
| Splash | |
| Other Names | 2H-Pyran-2-one, 6(S)-[2-(4-aminophenyl)ethyl]-3-{[2-(1,1-dimethylethyl)-4-(hydroxymethyl)-5-methylphenyl]thio}-5,6-dihydro-4-hydroxy-6-(1-methylethyl)- |
In Other Databases
| ChemSpider | 18993509 |
| ChEMBL | CHEMBL3186626 |
| PubChem | 54687772 |