Metabolite Indole ethyl alcohol zolmitriptan derivative

Name

Indole ethyl alcohol zolmitriptan derivative

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 260.293
Monoisotopic: 260.116092383

Chemical Formula

C₁₄H₁₆N₂O₃

InChI Key

CJBPKHXJBNQNGY-NSHDSACASA-N

InChI

InChI=1S/C14H16N2O3/c17-4-3-10-7-15-13-2-1-9(6-12(10)13)5-11-8-19-14(18)16-11/h1-2,6-7,11,15,17H,3-5,8H2,(H,16,18)/t11-/m0/s1

IUPAC Name

(4S)-4-{[3-(2-hydroxyethyl)-1H-indol-5-yl]methyl}-1,3-oxazolidin-2-one

SMILES

OCCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0090000000-8c503ddbfff836c08ca6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0290000000-3a6215e98c81c9a9c09a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0690-1290000000-ad75690bdd9c45910233
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02tc-0290000000-f935e2ed354acf9d65e9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-7960000000-e76cd647ed798cd3c2cd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01pn-0950000000-581f1a35176b776b620e

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	160.9673	predicted	DeepCCS 1.0 (2019)
[M+H]+	163.3253	predicted	DeepCCS 1.0 (2019)
[M+Na]+	169.41846	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties