Metabolite Terbinafine dihydrodiol derivative (1)

Name

Terbinafine dihydrodiol derivative (1)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 323.4287
Monoisotopic: 323.188529049

Chemical Formula

C₂₁H₂₅NO₂

InChI Key

BSCJZDRHKPMNFX-WEVVVXLNSA-N

InChI

InChI=1S/C21H25NO2/c1-21(2,3)12-8-5-9-13-22(4)15-16-14-19(23)20(24)18-11-7-6-10-17(16)18/h5-7,9-11,14,23-24H,13,15H2,1-4H3/b9-5+

IUPAC Name

4-({[(2E)-6,6-dimethylhept-2-en-4-yn-1-yl](methyl)amino}methyl)naphthalene-1,2-diol

SMILES

CN(C\C=C\C#CC(C)(C)C)CC1=CC(O)=C(O)C2=CC=CC=C12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-05fr-3943000000-82c4add5727e3bcea536
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-2309000000-4f6d47f362fcff213b9b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0209000000-2d912bed24fdb885f2e8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05fr-0938000000-306e36180eeb286e5539
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05fr-5910000000-c41c9976923023304233
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-003f-4930000000-387bb2bdb5f4f4d91ac0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-3900000000-48c46dd2c9885a283c6a

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	175.58879	predicted	DeepCCS 1.0 (2019)
[M+H]+	177.94678	predicted	DeepCCS 1.0 (2019)
[M+Na]+	184.74413	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties