Metabolite Oxo-etoperidone (M3)

Name

Oxo-etoperidone (M3)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 391.9
Monoisotopic: 391.1775028

Chemical Formula

C₁₉H₂₆ClN₅O₂

InChI Key

OIXCGSLTRHWBDY-UHFFFAOYSA-N

InChI

InChI=1S/C19H26ClN5O2/c1-3-24-18(15(2)26)21-25(19(24)27)9-5-8-22-10-12-23(13-11-22)17-7-4-6-16(20)14-17/h4,6-7,14H,3,5,8-13H2,1-2H3

IUPAC Name

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

SMILES

CCN1C(=O)N(CCCN2CCN(CC2)C2=CC=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	splash10-0006-0009000000-4e3abbeab8fbee3e8acc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-1009000000-4d1c73d48548d3a47391
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0029000000-87bf6eb6967eb23506aa
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000w-2019000000-88bae8a496443f65b47d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000t-1973000000-de13b0a78faeb94242b2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f8a-5092000000-96ed2463e01bf2607551

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	182.82018	predicted	DeepCCS 1.0 (2019)
[M+H]+	185.17818	predicted	DeepCCS 1.0 (2019)
[M+Na]+	192.82323	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties