Metabolite 4-Hydroxydebrisoquine

Name

4-Hydroxydebrisoquine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 191.2297
Monoisotopic: 191.105862053

Chemical Formula

C₁₀H₁₃N₃O

InChI Key

AKFURXZANOMQBD-UHFFFAOYSA-N

InChI

InChI=1S/C10H13N3O/c11-10(12)13-5-7-3-1-2-4-8(7)9(14)6-13/h1-4,9,14H,5-6H2,(H3,11,12)

IUPAC Name

4-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carboximidamide

SMILES

NC(=N)N1CC(O)C2=CC=CC=C2C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-006x-2900000000-65d9860661c52fc43fed
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0900000000-3a83488cd1987897773f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0900000000-6d86c3578e7232ff9e11
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0900000000-6777891d80da786f113b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001j-1900000000-818d97b174f2bfcd6c23
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-3900000000-c3a1691567f023460ca4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000x-9800000000-2135731f286286e31024

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	146.1612849	predicted	DarkChem Lite v0.1.0
[M-H]-	139.31981	predicted	DeepCCS 1.0 (2019)
[M+H]+	146.3425849	predicted	DarkChem Lite v0.1.0
[M+H]+	141.71538	predicted	DeepCCS 1.0 (2019)
[M+Na]+	146.0994849	predicted	DarkChem Lite v0.1.0
[M+Na]+	148.78395	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties