1-[2-(1-adamantyloxy)ethyl]-4-(3-hydroxy-4-methoxy-phenyl)-4H-pyridine-3,5-dicarboxylic acid dimethyl ester

SpectraBase Compound ID	2hMppjr8rQ2
InChI	InChI=1S/C28H35NO7/c1-33-24-5-4-20(11-23(24)30)25-21(26(31)34-2)15-29(16-22(25)27(32)35-3)6-7-36-28-12-17-8-18(13-28)10-19(9-17)14-28/h4-5,11,15-19,25,30H,6-10,12-14H2,1-3H3
InChIKey	CIDXKVYQTHMMOJ-UHFFFAOYSA-N Google Search
Mol Weight	497.6 g/mol
Molecular Formula	C28H35NO7
Exact Mass	497.241352 g/mol

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SpectraBase Spectrum ID	SFvwwId8do
Name	1-[2-(1-Adamantyloxy)ethyl]-4-(3-hydroxy-4-methoxy-phenyl)-4H-pyridine-3,5-dicarboxylic acid dimethyl ester
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	497.241352464 u
Formula	C28H35NO7
InChI	InChI=1S/C28H35NO7/c1-33-24-5-4-20(11-23(24)30)25-21(26(31)34-2)15-29(16-22(25)27(32)35-3)6-7-36-28-12-17-8-18(13-28)10-19(9-17)14-28/h4-5,11,15-19,25,30H,6-10,12-14H2,1-3H3
InChIKey	CIDXKVYQTHMMOJ-UHFFFAOYSA-N
Molecular Weight	497.588 g/mol
SMILES	C=1(C(C(C(=O)OC)=CN(C1)CCOC12CC3CC(C2)CC(C1)C3)C=1C=C(O)C(=CC1)OC)C(=O)OC
Spectrum/Structure Validation Score (Vapor Phase IR)	0.923745