1-Cyclohexyl-3-[(1S,11aS)-5,11-dioxo-7-(2-thienyl)-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-1-yl]urea

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Systematic / IUPAC Name: 1-[(6aS,7S)-6,11-Dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-cyclohexylurea

ID: Reference8946

Other Names: Urea, N-cyclohexyl-N'-[(1S,11aS)-2,3,5,10,11,11a-hexahydro-5,11-dioxo-7-(2-thienyl)-1H-pyrrolo[2,1-c][1,4]benzodiazepin-1-yl]-;
NAT3-328156

Formula: C23H26N4O3S

Spectral Data

1-Cyclohexyl-3-[(1S,11aS)-5,11-dioxo-7-(2-thienyl)-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-1-yl]urea mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP FAIMS
No. of Spectral Trees 1
No. of Spectra 1528
Tandem Spectra MS1, MS2, MS3, MS4, MS5, MS6
Ionization Methods NSI
Analyzers FT
Last Modification 9/20/2019 6:59:00 AM
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Identificators

InChI InChI=1S/C23H26N4O3S/c28-21-20-18(26-23(30)24-15-5-2-1-3-6-15)10-11-27(20)22(29)16-13-14(8-9-17(16)25-21)19-7-4-12-31-19/h4,7-9,12-13,15,18,20H,1-3,5-6,10-11H2,(H,25,28)(H2,24,26,30)/t18-,20-/m0/s1
InChI Key ACRMDFKGMZUQKS-ICSRJNTNSA-N
Canonical SMILES C1CCC(CC1)NC(=O)NC2CCN3C2C(=O)NC4=C(C3=O)C=C(C=C4)C5=CC=CS5
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Other Names Urea, N-cyclohexyl-N'-[(1S,11aS)-2,3,5,10,11,11a-hexahydro-5,11-dioxo-7-(2-thienyl)-1H-pyrrolo[2,1-c][1,4]benzodiazepin-1-yl]-;
NAT3-328156

In Other Databases

PubChem 11941493
ChemSpider 10115812