Aplaviroc

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Systematic / IUPAC Name: 4-[4-({(3R)-1-Butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undec-9-yl}methyl)phenoxy]benzoic acid

ID: Reference2937

Other Names: 4-[4-({(3R)-1-Butyl-3-[(R)-cyclohexyl-hydroxymethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)phenoxy]benzoic acid

Formula: C33H43N3O6

Spectral Data

Aplaviroc 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 Q Exactive Orbitrap
No. of Spectral Trees 4
No. of Spectra 422
Tandem Spectra MS1, MS2
Ionization Methods ESI; APCI
Analyzers FT
Last Modification 7/27/2015 2:29:56 PM
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Identificators

InChI InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
InChI Key GWNOTCOIYUNTQP-FQLXRVMXSA-N
Canonical SMILES CCCCN1C(=O)C(NC(=O)C12CCN(CC2)CC3=CC=C(C=C3)OC4=CC=C(C=C4)C(=O)O)C(C5CCCCC5)O
CAS 461023632
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Other Names 4-[4-({(3R)-1-Butyl-3-[(R)-cyclohexyl-hydroxymethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)phenoxy]benzoic acid

In Other Databases

ChemSpider 2272720
ChEMBL CHEMBL1255794
Wikipedia Aplaviroc
PubChem 3001322