Metabolite Nornalmefene

Name

Nornalmefene

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

9ME1830U0F

CAS number

Not Available

Weight

Average: 285.343
Monoisotopic: 285.136493476

Chemical Formula

C₁₇H₁₉NO₃

InChI Key

QUXLQAACGCFFEX-ISWURRPUSA-N

InChI

InChI=1S/C17H19NO3/c1-9-4-5-17(20)12-8-10-2-3-11(19)14-13(10)16(17,6-7-18-12)15(9)21-14/h2-3,12,15,18-20H,1,4-8H2/t12-,15+,16+,17-/m1/s1

IUPAC Name

(1S,5R,13S,17S)-14-methylidene-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,17-diol

SMILES

[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN[C@]([H])(C4)[C@]1(O)CCC2=C

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-a4df33ed6afb55617ac8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-e19dcbc9a3427a7a5b76
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-835c40d2f1c29fecea7c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kr-0090000000-89706d2d5d999da944fe
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kr-0090000000-7121720768ca72954095
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-20acff2e1e85d14f5116

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	172.1005	predicted	DeepCCS 1.0 (2019)
[M+H]+	174.4585	predicted	DeepCCS 1.0 (2019)
[M+Na]+	181.81519	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties