Metabolite Etoperidone M2

Name

Etoperidone M2

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

WLVZLZINXQKTMZ-UHFFFAOYSA-N

InChI

InChI=1S/C19H28ClN5O2/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/h4,6-7,14-15,26H,3,5,8-13H2,1-2H3

IUPAC Name

1-{3-[4-(3-chlorophenyl)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=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-e5bb34f6b48408157f9b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-1009000000-0f326b0c85a21d2fc957
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002f-0019000000-f64c219898a9df756cbc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03ec-2029000000-ae68a554df217a859abc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ea-0898000000-d011b86003cd8e0317b6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ue9-5191000000-9623ec9b06d237e6d365

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	186.1809	predicted	DeepCCS 1.0 (2019)
[M+H]+	188.75984	predicted	DeepCCS 1.0 (2019)
[M+Na]+	196.17079	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties