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[(R)-Ahpc][(R)-fhpc] (1R,2R)-chda [(R)-(4-acetyl-5-hydroxy[2.2]phracyclophane)-(R)-(4-formyl-5-hydroxy[2.2]phracyclophane) (1R,2R)-cyclohexanediamine]

View entire compound with spectra: 1 FTIR, and 2 MS (GC)

[(R)-Ahpc][(R)-fhpc] (1R,2R)-chda [(R)-(4-acetyl-5-hydroxy[2.2]phracyclophane)-(R)-(4-formyl-5-hydroxy[2.2]phracyclophane) (1R,2R)-cyclohexanediamine]
SpectraBase Compound ID 7phhLC7XJIn
InChI InChI=1S/C41H44N2O2/c1-27(39-33-18-15-30-5-4-6-31(25-30)16-20-35(24-22-33)41(39)45)43-38-8-3-2-7-37(38)42-26-36-32-17-13-28-9-11-29(12-10-28)14-19-34(23-21-32)40(36)44/h4-6,9-12,21-26,37-38,44-45H,2-3,7-8,13-20H2,1H3/b42-26+,43-27+/t37-,38-/m1/s1
InChIKey PLDMKGXDWSRLQU-GMZZSGJTSA-N
Mol Weight 596.8 g/mol
Molecular Formula C41H44N2O2
Exact Mass 596.340279 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID KBbRa4BvO07
Name [(R)-Ahpc][(R)-fhpc] (1R,2R)-chda [(R)-(4-acetyl-5-hydroxy[2.2]phracyclophane)-(R)-(4-formyl-5-hydroxy[2.2]phracyclophane) (1R,2R)-cyclohexanediamine]
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 596.340278663 u
Formula C41H44N2O2
InChI InChI=1S/C41H44N2O2/c1-27(39-33-18-15-30-5-4-6-31(25-30)16-20-35(24-22-33)41(39)45)43-38-8-3-2-7-37(38)42-26-36-32-17-13-28-9-11-29(12-10-28)14-19-34(23-21-32)40(36)44/h4-6,9-12,21-26,37-38,44-45H,2-3,7-8,13-20H2,1H3/b42-26+,43-27+/t37-,38-/m1/s1
InChIKey PLDMKGXDWSRLQU-GMZZSGJTSA-N
Molecular Weight 596.815 g/mol
SMILES C=1(\C(=N\[C@]2([C@](\N=C\C3=C(C=4CCC5=CC=C(CCC3=CC4)C=C5)O)(CCCC2)[H])[H])C)C(=C2CCC=3C=CC=C(C3)CCC1C=C2)O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.819948