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Diphenoxylate
SpectraBase Compound ID B4WW31WuN0A
InChI InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3
InChIKey HYPPXZBJBPSRLK-UHFFFAOYSA-N
Mol Weight 452.6 g/mol
Molecular Formula C30H32N2O2
Exact Mass 452.246378 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 2nNgcUpBha4
Name Diphenoxylate
CAS Registry Number 915-30-0
Classification Pharmaceutical drug, analgesic, antidiarrhoeal
Comments Spectrum verified by crosschecking against external libraries (four reference spectrum with similarity >= 99% found)
Copyright Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
DEA Citation 21 CFR §1308.12 (c) (8)
DEA Controlled Substance Name Diphenoxylate
DEA Controlled Substance Type Isomers, esters, ethers, salts, and salts of isomers, esters and ethers
DEA Controlled Substances Code Number 9170
DEA Schedule Schedule II
DEA Section Opiates. Unless specifically excepted or unless in another schedule any of the following opiates, including its isomers, esters, ethers, salts and salts of isomers, esters and ethers whenever the existence of such isomers, esters, ethers, and salts is possible within the specific chemical designation, dextrorphan and levopropoxyphene excepted
Exact Mass 452.246378276 u
Formula C30H32N2O2
InChI InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3
InChIKey HYPPXZBJBPSRLK-UHFFFAOYSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 452.598 g/mol
Nominal Mass 452 u
Quality 985
Retention Index 3430
SMILES C1(C2=CC=CC=C2)(C(OCC)=O)CCN(CC1)CCC(C=1C=CC=CC1)(C1=CC=CC=C1)C#N
SPLASH splash10-0002-5970000000-26b1db90b4fdee8339dc
Source of Spectrum DigiLab GmbH (C) 2024
Synonyms Diphenoxylat Ethyl 1-(3-cyano-3,3-diphenyl-propyl)-4-phenyl-piperidine-4-carboxylate
Technique GC/MS
Wiley ID DD2024_001207