Metabolite Etoperidone M7

Name

Etoperidone M7

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

VQGBYHJGOFSWNB-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)16-13-15(20)5-6-17(16)27/h5-6,13-14,26-27H,3-4,7-12H2,1-2H3

IUPAC Name

1-{3-[4-(5-chloro-2-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=C(O)C=CC(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-fcc18e2d4637adcec97b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0015900000-5aa8584439877c6ca570
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dl-0029500000-0f755301d8675963786c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-02di-1059100000-16419e9ab64303d55d72
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-1191000000-b2e441b10d293fe0d401
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03g0-0944100000-be9543b3490c75efda39

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	189.01	predicted	DeepCCS 1.0 (2019)
[M+H]+	191.42595	predicted	DeepCCS 1.0 (2019)
[M+Na]+	199.00883	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties