Metabolite Etoperidone M8

Name

Etoperidone M8

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 409.92
Monoisotopic: 409.1880675

Chemical Formula

C₁₉H₂₈ClN₅O₃

InChI Key

NDVFWRJZEBPFQY-UHFFFAOYSA-N

InChI

InChI=1S/C19H28ClN5O3/c1-3-24-18(14(2)26)21-25(19(24)28)8-4-7-22-9-11-23(12-10-22)15-5-6-17(27)16(20)13-15/h5-6,13-14,26-27H,3-4,7-12H2,1-2H3

IUPAC Name

1-{3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl}-4-ethyl-3-(1-hydroxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

SMILES

CCN1C(=O)N(CCCN2CCN(CC2)C2=CC=C(O)C(Cl)=C2)N=C1C(C)O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0001900000-f9de26fb99823af2a96f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1003900000-adc498b1075a788a071b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dl-0019400000-4151775fa42ec95baece
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-07gi-1039200000-d481265b2ba72c8bfb47
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01pa-0497100000-9f18636d514ea6c0e8c5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0090000000-08bd00c3b84df1a757cd

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	189.57484	predicted	DeepCCS 1.0 (2019)
[M+H]+	192.08662	predicted	DeepCCS 1.0 (2019)
[M+Na]+	199.85272	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties