Metabolite N-desmethyl-4-hydroxyatomoxetine

Name

N-desmethyl-4-hydroxyatomoxetine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

84KQ4VAL6M

CAS number

Not Available

Weight

Average: 257.333
Monoisotopic: 257.141578856

Chemical Formula

C₁₆H₁₉NO₂

InChI Key

WQBVCPKANDVZAK-MRXNPFEDSA-N

InChI

InChI=1S/C16H19NO2/c1-12-4-2-3-5-15(12)19-16(10-11-17)13-6-8-14(18)9-7-13/h2-9,16,18H,10-11,17H2,1H3/t16-/m1/s1

IUPAC Name

4-[(1R)-3-amino-1-(2-methylphenoxy)propyl]phenol

SMILES

CC1=CC=CC=C1O[C@H](CCN)C1=CC=C(O)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pir-0900000000-7036c17361d6fb49eca5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-066r-0900000000-6510744088e614d31bc4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0900000000-23612b4bb3c445f0d168
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1900000000-2434340c9f14026f4d8a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05mo-9400000000-9460d0c083719956450d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ab9-3900000000-4e392d925e1bc04685e3

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	160.39345	predicted	DeepCCS 1.0 (2019)
[M+H]+	162.75145	predicted	DeepCCS 1.0 (2019)
[M+Na]+	168.84459	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties