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Ancistrobertsonine-B

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

Ancistrobertsonine-B
SpectraBase Compound ID 9zBvul1DgAf
InChI InChI=1S/C27H33NO4/c1-15-12-21(30-6)26-18(10-9-11-20(26)29-5)24(15)27-19-13-16(2)28(4)17(3)25(19)22(31-7)14-23(27)32-8/h9-12,14,16-17H,13H2,1-8H3/t16-,17+/m0/s1
InChIKey KKJVVBRCACGMIS-DLBZAZTESA-N
Mol Weight 435.6 g/mol
Molecular Formula C27H33NO4
Exact Mass 435.240959 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID HK72ROCmY7y
Name Ancistrobertsonine-B
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 435.240958543 u
Formula C27H33NO4
InChI InChI=1S/C27H33NO4/c1-15-12-21(30-6)26-18(10-9-11-20(26)29-5)24(15)27-19-13-16(2)28(4)17(3)25(19)22(31-7)14-23(27)32-8/h9-12,14,16-17H,13H2,1-8H3/t16-,17+/m0/s1
InChIKey KKJVVBRCACGMIS-DLBZAZTESA-N
Molecular Weight 435.564 g/mol
SMILES [C@]1(N([C@](CC=2C1=C(C=C(C2C1=C(C=C(C=2C(=CC=CC12)OC)OC)C)OC)OC)(C)[H])C)(C)[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.885819