Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	206754
Common Name:	Didesmethylcitalopram
Systematic Name:	1-(3-aminopropyl)-1-(4-fluorophenyl)-3H-isobenzofuran-5-carbonitrile
Synonyms:	Didemethylcitalopram [PubChem Synonyms]
Exact Mass:	296.1325 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C18H17FN2O
InChIKey:	RKUKMUWCRLRPEJ-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Phenylbutylamines
ClassyFire direct parent:	Phenylbutylamines
SMILES:	C(CC1(c2ccc(cc2)F)c2ccc(cc2CO1)C#N)CN
Studies:	Available studies(via PubChem CID)

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PubChem CID:	162976
CHEBI ID:	80604
HMDB ID:	HMDB0060472
KEGG ID:	C16609
Chemspider ID:	143072

Calculated physicochemical properties:

No data available

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y