Metabolite N-demethyl orphenadrine

Name

N-demethyl orphenadrine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

D67B6M43WW

CAS number

Not Available

Weight

Average: 255.3547
Monoisotopic: 255.162314299

Chemical Formula

C₁₇H₂₁NO

InChI Key

PNYKGCPSFKLFKA-UHFFFAOYSA-N

InChI

InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)17(19-13-12-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3

IUPAC Name

methyl({2-[(2-methylphenyl)(phenyl)methoxy]ethyl})amine

SMILES

CNCCOC(C1=CC=CC=C1)C1=CC=CC=C1C

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-001l-5900000000-298c37d94db74c3e1abc
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0540-0940000000-3569c6312d74a499d30d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0uk9-0290000000-44b3c8b197ed9ddf7a27
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-2900000000-75bb45a8c29cd7497046
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-053r-2920000000-61c471b9b7bfe335025f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0aou-2900000000-7f5b56e66bf1ead532fc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9700000000-02a6af1ea26daf2117b1

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	169.7747865	predicted	DarkChem Lite v0.1.0
[M-H]-	158.42958	predicted	DeepCCS 1.0 (2019)
[M+H]+	170.0666865	predicted	DarkChem Lite v0.1.0
[M+H]+	160.78758	predicted	DeepCCS 1.0 (2019)
[M+Na]+	169.6773865	predicted	DarkChem Lite v0.1.0
[M+Na]+	166.88074	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties