Metabolite (2R)-5-amino-2-(3-methoxyphenyl)-2-(propan-2-yl)pentanenitrile

Name

(2R)-5-amino-2-(3-methoxyphenyl)-2-(propan-2-yl)pentanenitrile

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 246.354
Monoisotopic: 246.173213336

Chemical Formula

C₁₅H₂₂N₂O

InChI Key

BQGFPUBUNKYGEY-OAHLLOKOSA-N

InChI

InChI=1S/C15H22N2O/c1-12(2)15(11-17,8-5-9-16)13-6-4-7-14(10-13)18-3/h4,6-7,10,12H,5,8-9,16H2,1-3H3/t15-/m1/s1

IUPAC Name

(2R)-5-amino-2-(3-methoxyphenyl)-2-(propan-2-yl)pentanenitrile

SMILES

[H]C1=CC(OC([H])([H])[H])=C([H])C(=C1[H])[C@@](C#N)(C([H])([H])C([H])([H])C([H])([H])N)C([H])(C([H])([H])[H])C([H])([H])[H]

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-4790000000-712cee7f4852ea14a9cd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0590000000-08e1272fc5f976431149
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-074r-0910000000-ff771792a32b3a4f16f9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03l4-6900000000-17dcb51ff730f1669bf2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-2900000000-943dff5e4c9f0dc93520
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dj-6900000000-bcc97e58437196e51ab8

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	159.26546	predicted	DeepCCS 1.0 (2019)
[M+H]+	160.98917	predicted	DeepCCS 1.0 (2019)
[M+Na]+	167.19135	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties