12-Benzyl-3-isobutyl-6,9-diisopropyl-5,8-dimethyldodecahydro-1H,3H-pyrrolo[1,2-q][1,4,7,10,13,17]oxapentaazacyclononadecine-1,4,7,10,13,17(14H)-hexone
12-Benzyl-3-isobutyl-6,9-diisopropyl-5,8-dimethyldodecahydro-1H,3H-pyrrolo[1,2-q][1,4,7,10,13,17]oxapentaazacyclononadecine-1,4,7,10,13,17(14H)-hexone Structure
Systematic / IUPAC Name: 7-Benzyl-11,14-dimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone
ID: Reference8057
Other Names: 1H,3H-Pyrrolo[1,2-q][1,4,7,10,13,17]oxapentaazacyclononadecine-1,4,7,10,13,17(14H)-hexone, dodecahydro-5,8-dimethyl-6,9-bis(1-methylethyl)-3-(2-methylpropyl)-12-(phenylmethyl)-
Formula: C35H53N5O7
Spectral Data
12-Benzyl-3-isobutyl-6,9-diisopropyl-5,8-dimethyldodecahydro-1H,3H-pyrrolo[1,2-q][1,4,7,10,13,17]oxapentaazacyclononadecine-1,4,7,10,13,17(14H)-hexone 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 FAIMS |
| No. of Spectral Trees | 1 |
| No. of Spectra | 162 |
| Tandem Spectra | MS1, MS2 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 6/11/2018 12:47:50 PM |
Identificators
| InChI | InChI=1S/C35H53N5O7/c1-21(2)19-27-33(44)39(8)30(23(5)6)34(45)38(7)29(22(3)4)32(43)37-25(20-24-13-10-9-11-14-24)31(42)36-17-16-28(41)40-18-12-15-26(40)35(46)47-27/h9-11,13-14,21-23,25-27,29-30H,12,15-20H2,1-8H3,(H,36,42)(H,37,43) |
| InChI Key | RPJBXUNEXVNBIF-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CC1C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)NCCC(=O)N2CCCC2C(=O)O1)CC3=CC=CC=C3)C(C)C)C)C(C)C)C |
| CAS | |
| Splash | |
| Other Names | 1H,3H-Pyrrolo[1,2-q][1,4,7,10,13,17]oxapentaazacyclononadecine-1,4,7,10,13,17(14H)-hexone, dodecahydro-5,8-dimethyl-6,9-bis(1-methylethyl)-3-(2-methylpropyl)-12-(phenylmethyl)- |