Metabolite 8-OH-ondansetron

Name

8-OH-ondansetron

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

20UA9420EZ

CAS number

Not Available

Weight

Average: 309.369
Monoisotopic: 309.147726864

Chemical Formula

C₁₈H₁₉N₃O₂

InChI Key

XVDKMEPUFIAQFH-UHFFFAOYSA-N

InChI

InChI=1S/C18H19N3O2/c1-11-19-8-9-21(11)10-12-6-7-14-16(18(12)23)13-4-3-5-15(22)17(13)20(14)2/h3-5,8-9,12,22H,6-7,10H2,1-2H3

IUPAC Name

8-hydroxy-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-4-one

SMILES

[H]C1=C([H])N(C(=N1)C([H])([H])[H])C([H])([H])C1([H])C(=O)C2=C(N(C3=C(O)C([H])=C([H])C([H])=C23)C([H])([H])[H])C([H])([H])C1([H])[H]

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01t9-0090000000-c3d0dac161e06785ab81
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0009000000-34175670aa9d351168c1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01t9-0092000000-5de03fa35a6eda5ec192
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03fr-0091000000-4dac406cf650aaad29fb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03fr-0090000000-44fc701a6a70861abec6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03k9-0390000000-49d4871e5cab649f9cdc

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	187.2278285	predicted	DarkChem Lite v0.1.0
[M-H]-	178.84338	predicted	DeepCCS 1.0 (2019)
[M+H]+	187.5582285	predicted	DarkChem Lite v0.1.0
[M+H]+	180.75142	predicted	DeepCCS 1.0 (2019)
[M+Na]+	186.7684285	predicted	DarkChem Lite v0.1.0
[M+Na]+	187.09262	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties