2-[3-[2-[benzyl-[(1S,5R,6S)-6-formyl-5-methyl-cyclohex-2-en-1-yl]amino]ethyl]-1H-indol-2-yl]acetic acid methyl ester

SpectraBase Compound ID	GhKtkemkGWw
InChI	InChI=1S/C28H32N2O3/c1-20-9-8-14-27(24(20)19-31)30(18-21-10-4-3-5-11-21)16-15-23-22-12-6-7-13-25(22)29-26(23)17-28(32)33-2/h3-8,10-14,19-20,24,27,29H,9,15-18H2,1-2H3/t20-,24+,27+/m1/s1
InChIKey	COPMILBJICBDOE-MHLNXUHPSA-N Google Search
Mol Weight	444.6 g/mol
Molecular Formula	C28H32N2O3
Exact Mass	444.241293 g/mol

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SpectraBase Spectrum ID	DSl4ZKHrM3N
Name	2-[3-[2-[Benzyl-[(1S,5R,6S)-6-formyl-5-methyl-cyclohex-2-en-1-yl]amino]ethyl]-1H-indol-2-yl]acetic acid methyl ester
Comments	Computed using HOSE algorithm
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	444.241292895 u
Formula	C28H32N2O3
InChI	InChI=1S/C28H32N2O3/c1-20-9-8-14-27(24(20)19-31)30(18-21-10-4-3-5-11-21)16-15-23-22-12-6-7-13-25(22)29-26(23)17-28(32)33-2/h3-8,10-14,19-20,24,27,29H,9,15-18H2,1-2H3/t20-,24+,27+/m1/s1
InChIKey	COPMILBJICBDOE-MHLNXUHPSA-N
Molecular Weight	444.575 g/mol
SMILES	C1(=C(C2=CC=CC=C2N1)CCN([C@@]1([C@@](C=O)([C@](C)(CC=C1)[H])[H])[H])CC1=CC=CC=C1)CC(=O)OC