Metabolite Etoperidone M14

Name

Etoperidone M14

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 229.236
Monoisotopic: 229.106255975

Chemical Formula

C₉H₁₅N₃O₄

InChI Key

PMJLSWODSFPUJZ-UHFFFAOYSA-N

InChI

InChI=1S/C9H15N3O4/c1-3-11-8(6(2)13)10-12(9(11)16)5-4-7(14)15/h6,13H,3-5H2,1-2H3,(H,14,15)

IUPAC Name

3-[4-ethyl-3-(1-hydroxyethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]propanoic acid

SMILES

CCN1C(=O)N(CCC(O)=O)N=C1C(C)O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-07350a3a93d37947898b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-08fr-0920000000-633f74c49c59b34720e5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-06rx-1940000000-89a40d894986b893a6f5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01p9-1940000000-6d9ec0b33f32928f6f63
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-08fr-3900000000-b34d5eab7dae9fe29b9a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000f-9600000000-d8ac5ff3bce91b6f544b

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	150.32634	predicted	DeepCCS 1.0 (2019)
[M-H]-	150.32634	predicted	DeepCCS 1.0 (2019)
[M-H]-	150.32634	predicted	DeepCCS 1.0 (2019)
[M-H]-	150.32634	predicted	DeepCCS 1.0 (2019)
[M-H]-	150.32634	predicted	DeepCCS 1.0 (2019)
[M-H]-	150.32634	predicted	DeepCCS 1.0 (2019)
[M-H]-	150.32634	predicted	DeepCCS 1.0 (2019)
[M-H]-	150.32634	predicted	DeepCCS 1.0 (2019)
[M+H]+	152.72191	predicted	DeepCCS 1.0 (2019)
[M+H]+	152.72191	predicted	DeepCCS 1.0 (2019)
[M+H]+	152.72191	predicted	DeepCCS 1.0 (2019)
[M+H]+	152.72191	predicted	DeepCCS 1.0 (2019)
[M+H]+	152.72191	predicted	DeepCCS 1.0 (2019)
[M+H]+	152.72191	predicted	DeepCCS 1.0 (2019)
[M+H]+	152.72191	predicted	DeepCCS 1.0 (2019)
[M+H]+	152.72191	predicted	DeepCCS 1.0 (2019)
[M+Na]+	158.73811	predicted	DeepCCS 1.0 (2019)
[M+Na]+	158.73811	predicted	DeepCCS 1.0 (2019)
[M+Na]+	158.73811	predicted	DeepCCS 1.0 (2019)
[M+Na]+	158.73811	predicted	DeepCCS 1.0 (2019)
[M+Na]+	158.73811	predicted	DeepCCS 1.0 (2019)
[M+Na]+	158.73811	predicted	DeepCCS 1.0 (2019)
[M+Na]+	158.73811	predicted	DeepCCS 1.0 (2019)
[M+Na]+	158.73811	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties