Acetyl-chenabinol - methyl ether - Optional[Vapor Phase IR] - Spectrum

SpectraBase Compound ID	KE0JJdf5fG2
InChI	InChI=1S/C40H46N2O8/c1-25(43)48-34-13-10-27(24-44-4)19-36(34)49-30-11-8-26(9-12-30)18-33-31-22-37(35(45-5)20-28(31)15-17-42(33)3)50-39-32-23-41(2)16-14-29(32)21-38(46-6)40(39)47-7/h8-13,19-22,33H,14-18,23-24H2,1-7H3/t33-/m0/s1
InChIKey	VGFFZHTUFSSRBU-XIFFEERXSA-N Google Search
Mol Weight	682.8 g/mol
Molecular Formula	C40H46N2O8
Exact Mass	682.325416 g/mol

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SpectraBase Spectrum ID	5inwAkT6GBl
Name	Acetyl-chenabinol - methyl ether
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	682.325416441 u
Formula	C40H46N2O8
InChI	InChI=1S/C40H46N2O8/c1-25(43)48-34-13-10-27(24-44-4)19-36(34)49-30-11-8-26(9-12-30)18-33-31-22-37(35(45-5)20-28(31)15-17-42(33)3)50-39-32-23-41(2)16-14-29(32)21-38(46-6)40(39)47-7/h8-13,19-22,33H,14-18,23-24H2,1-7H3/t33-/m0/s1
InChIKey	VGFFZHTUFSSRBU-XIFFEERXSA-N
SMILES	C1(=C2C(CCN(C2)C)=CC(=C1OC)OC)OC=1C=C2[C@@](N(C)CCC2=CC1OC)(CC1=CC=C(OC=2C(OC(=O)C)=CC=C(C2)COC)C=C1)[H]
Spectrum/Structure Validation Score (Vapor Phase IR)	0.877996