Metabolite Etoperidone M5

Name

Etoperidone M5

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 393.92
Monoisotopic: 393.1931529

Chemical Formula

C₁₉H₂₈ClN₅O₂

InChI Key

MFCWBBRTSPFCHK-UHFFFAOYSA-N

InChI

InChI=1S/C19H28ClN5O2/c1-3-18-21-25(19(27)24(18)4-2)9-5-8-22-10-12-23(13-11-22)15-6-7-17(26)16(20)14-15/h6-7,14,26H,3-5,8-13H2,1-2H3

IUPAC Name

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

SMILES

CCN1C(CC)=NN(CCCN2CCN(CC2)C2=CC=C(O)C(Cl)=C2)C1=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0009000000-8d2154f12edadbfd2ccf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-2009000000-f0bded30685540dc1649
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kf-0029000000-2e2534b2b4bd717f8e09
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-02u3-2079000000-843f3624ffd6a83d46f7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-06r2-0591000000-6fb3af795dcac9d48dc8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-082c-2394000000-a8b5c20ba79c8a5946dc

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	187.89851	predicted	DeepCCS 1.0 (2019)
[M+H]+	190.44882	predicted	DeepCCS 1.0 (2019)
[M+Na]+	197.76686	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties