Metabolite 3-Hydroxymorphinan

Name

3-Hydroxymorphinan

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

AG3VB17119

CAS number

Not Available

Weight

Average: 243.344
Monoisotopic: 243.162314299

Chemical Formula

C₁₆H₂₁NO

InChI Key

IYNWSQDZXMGGGI-KBMXLJTQSA-N

InChI

InChI=1S/C16H21NO/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17-18H,1-3,6-9H2/t13-,15+,16+/m1/s1

IUPAC Name

(1S,9S,10S)-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-4-ol

SMILES

[H][C@]12CCCC[C@]11CCN[C@H]2CC2=C1C=C(O)C=C2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0090000000-e61eef76b6b9f80a9932
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0090000000-d86827f8fb086b721ac2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0090000000-6bc3dea04ab21e600f76
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0090000000-d86827f8fb086b721ac2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0290000000-b2e6edf808a47bac5bcd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udj-0930000000-35c51ba45ea4a13cf863

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	158.56769	predicted	DeepCCS 1.0 (2019)
[M+H]+	160.9257	predicted	DeepCCS 1.0 (2019)
[M+Na]+	167.06563	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties