Metabolite Indole acetic acid zolmitriptan derivative

Name

Indole acetic acid zolmitriptan derivative

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

XIJ30HC936

CAS number

Not Available

Weight

Average: 274.276
Monoisotopic: 274.095356939

Chemical Formula

C₁₄H₁₄N₂O₄

InChI Key

HJCHJQORBPQIIJ-JTQLQIEISA-N

InChI

InChI=1S/C14H14N2O4/c17-13(18)5-9-6-15-12-2-1-8(4-11(9)12)3-10-7-20-14(19)16-10/h1-2,4,6,10,15H,3,5,7H2,(H,16,19)(H,17,18)/t10-/m0/s1

IUPAC Name

2-(5-{[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl}-1H-indol-3-yl)acetic acid

SMILES

OC(=O)CC1=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	splash10-004i-0090000000-a5021276d4332e92704f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01t9-0090000000-280411ba08719f8c692a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-003r-0090000000-6af22d83236fd5feca9d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-1290000000-4f5c886e78fd94901e94
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0590000000-9898ac56a928ddfc10b7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000f-3930000000-f9beccd1468c005a5818

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	176.5830124	predicted	DarkChem Lite v0.1.0
[M-H]-	161.13536	predicted	DeepCCS 1.0 (2019)
[M+H]+	177.3433124	predicted	DarkChem Lite v0.1.0
[M+H]+	163.49336	predicted	DeepCCS 1.0 (2019)
[M+Na]+	177.1454124	predicted	DarkChem Lite v0.1.0
[M+Na]+	169.58652	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties