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Dobutamine 4ac

View entire compound with spectra: 1 NMR, 1 FTIR, and 5 MS (GC)

Dobutamine 4ac
SpectraBase Compound ID 6NanbWpMF65
InChI InChI=1S/C26H31NO7/c1-17(6-7-22-8-11-24(12-9-22)32-19(3)29)27(18(2)28)15-14-23-10-13-25(33-20(4)30)26(16-23)34-21(5)31/h8-13,16-17H,6-7,14-15H2,1-5H3
InChIKey ZDHFPRSLOCLTIW-UHFFFAOYSA-N
Mol Weight 469.53 g/mol
Molecular Formula C26H31NO7
Exact Mass 469.210052 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 7mQQZpp4TmX
Name Dobutamine 4ac
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 469.210052335 u
Formula C26H31NO7
InChI InChI=1S/C26H31NO7/c1-17(6-7-22-8-11-24(12-9-22)32-19(3)29)27(18(2)28)15-14-23-10-13-25(33-20(4)30)26(16-23)34-21(5)31/h8-13,16-17H,6-7,14-15H2,1-5H3
InChIKey ZDHFPRSLOCLTIW-UHFFFAOYSA-N
Molecular Weight 469.534 g/mol
SMILES C=1(C(=CC=C(C1)CCN(C(CCC1=CC=C(C=C1)OC(=O)C)C)C(=O)C)OC(=O)C)OC(=O)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.861113