3-{[(1R,9S)-5-{[(4-Methoxyphenyl)sulfonyl]amino}-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]carbonyl}benzoic acid

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Systematic / IUPAC Name: 3-[(1R,9S)-5-[(4-Methoxyphenyl)sulfonylamino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid

ID: Reference10092

Other Names: Benzoic acid, 3-[[(1R,5S)-1,5,6,8-tetrahydro-9-[[(4-methoxyphenyl)sulfonyl]amino]-8-oxo-1,5-methano-2H-pyrido[1,2-a][1,5]diazocin-3(4H)-yl]carbonyl]-;
NAT11-275187

Formula: C26H25N3O7S

Spectral Data

3-{[(1R,9S)-5-{[(4-Methoxyphenyl)sulfonyl]amino}-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]carbonyl}benzoic acid 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
No. of Spectral Trees 1
No. of Spectra 1300
Tandem Spectra MS1, MS2, MS3, MS4, MS5, MS6
Ionization Methods NSI
Analyzers FT
Last Modification 11/20/2020 9:30:08 AM
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Identificators

InChI InChI=1S/C26H25N3O7S/c1-36-20-5-7-21(8-6-20)37(34,35)27-22-9-10-23-19-11-16(14-29(23)25(22)31)13-28(15-19)24(30)17-3-2-4-18(12-17)26(32)33/h2-10,12,16,19,27H,11,13-15H2,1H3,(H,32,33)/t16-,19+/m0/s1
InChI Key QWPNAACKSWWAQR-QFBILLFUSA-N
Canonical SMILES COC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C3C4CC(CN(C4)C(=O)C5=CC(=CC=C5)C(=O)O)CN3C2=O
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Other Names Benzoic acid, 3-[[(1R,5S)-1,5,6,8-tetrahydro-9-[[(4-methoxyphenyl)sulfonyl]amino]-8-oxo-1,5-methano-2H-pyrido[1,2-a][1,5]diazocin-3(4H)-yl]carbonyl]-;
NAT11-275187

In Other Databases

PubChem 11879852
ChemSpider 10054180