Metabolite S-Nirvanol

Name

S-Nirvanol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

O271Z1Q5G9

CAS number

Not Available

Weight

Average: 204.2252
Monoisotopic: 204.089877638

Chemical Formula

C₁₁H₁₂N₂O₂

InChI Key

UDTWZFJEMMUFLC-NSHDSACASA-N

InChI

InChI=1S/C11H12N2O2/c1-2-11(8-6-4-3-5-7-8)9(14)12-10(15)13-11/h3-7H,2H2,1H3,(H2,12,13,14,15)/t11-/m0/s1

IUPAC Name

(4S)-4-ethyl-4-phenyl-4H-imidazole-2,5-diol

SMILES

CC[C@]1(N=C(O)N=C1O)C1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-003r-1900000000-73f9322c3f866afbddf2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0390000000-7feb78bca216f2ce5569
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0190000000-d30250071e03f8331135
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0159-0900000000-cda4eb82bee0108ad32b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9320000000-02c280dda87bd3b0d104
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gb9-2900000000-c6f2f07e5eaee4aad6eb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9500000000-f0a14c0c357d3630b24f

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	149.9519227	predicted	DarkChem Lite v0.1.0
[M-H]-	143.18074	predicted	DeepCCS 1.0 (2019)
[M+H]+	150.6109227	predicted	DarkChem Lite v0.1.0
[M+H]+	145.5763	predicted	DeepCCS 1.0 (2019)
[M+Na]+	150.7163227	predicted	DarkChem Lite v0.1.0
[M+Na]+	151.48882	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties