Metabolite (+)-3-Methoxymorphinan

Name

(+)-3-Methoxymorphinan

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

SH6R750LWZ

CAS number

1531-23-3

Weight

Average: 257.3706
Monoisotopic: 257.177964363

Chemical Formula

C₁₇H₂₃NO

InChI Key

ILNSWVUXAPSPEH-PVAVHDDUSA-N

InChI

InChI=1S/C17H23NO/c1-19-13-6-5-12-10-16-14-4-2-3-7-17(14,8-9-18-16)15(12)11-13/h5-6,11,14,16,18H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1

IUPAC Name

(1S,9S,10S)-4-methoxy-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6-triene

SMILES

[H][C@]12CCCC[C@]11CCN[C@H]2CC2=CC=C(OC)C=C12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00ou-0090000000-02c7b32ac3081ebf5923
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0090000000-94eac559c7641a9066e9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ab9-0090000000-4d7f3c01a77d809a2073
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0090000000-cf91af765e6becc7d129
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0090000000-b695c739d7d641df1f75
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-1890000000-56eabc79fec33ed63ada
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0190000000-a140a68e7df73ca101b3

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	167.1058924	predicted	DarkChem Lite v0.1.0
[M-H]-	169.78389	predicted	DeepCCS 1.0 (2019)
[M+H]+	167.5086924	predicted	DarkChem Lite v0.1.0
[M+H]+	172.14189	predicted	DeepCCS 1.0 (2019)
[M+Na]+	167.1724924	predicted	DarkChem Lite v0.1.0
[M+Na]+	178.82002	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties