1-(3-Cyanophenyl)-3-{(1S,2S,3S,4R,5R)-3-hydroxy-4-[4-(2-methoxyphenyl)-1-piperazinyl]-6,8-dioxabicyclo[3.2.1]oct-2-yl}urea
12621
Reference
1-(3-Cyanophenyl)-3-{(1S,2S,3S,4R,5R)-3-hydroxy-4-[4-(2-methoxyphenyl)-1-piperazinyl]-6,8-dioxabicyclo[3.2.1]oct-2-yl}urea Structure
Systematic / IUPAC Name: 1-(3-Cyanophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
ID: Reference12621
Other Names: NAT17-347137
Formula: C25H29N5O5
Spectral Data
1-(3-Cyanophenyl)-3-{(1S,2S,3S,4R,5R)-3-hydroxy-4-[4-(2-methoxyphenyl)-1-piperazinyl]-6,8-dioxabicyclo[3.2.1]oct-2-yl}urea 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 | Orbitrap Fusion Lumos with ETD LBP |
| No. of Spectral Trees | 1 |
| No. of Spectra | 1929 |
| Tandem Spectra | MS1, MS2, MS3, MS4 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 6/30/2023 7:35:46 AM |
Identificators
| InChI | InChI=1S/C25H29N5O5/c1-33-19-8-3-2-7-18(19)29-9-11-30(12-10-29)22-23(31)21(20-15-34-24(22)35-20)28-25(32)27-17-6-4-5-16(13-17)14-26/h2-8,13,20-24,31H,9-12,15H2,1H3,(H2,27,28,32)/t20-,21-,22-,23+,24-/m1/s1 |
| InChI Key | KONIYMJNZOQGRF-ZSXJVMONSA-N |
| Canonical SMILES | COC1=CC=CC=C1N2CCN(CC2)C3C(C(C4COC3O4)NC(=O)NC5=CC=CC(=C5)C#N)O |
| CAS | |
| Splash | |
| Other Names | NAT17-347137 |