Metabolite 3-Hydroxymorphinan sulfate

Name

3-Hydroxymorphinan sulfate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 323.407
Monoisotopic: 323.119128855

Chemical Formula

C₁₆H₂₁NO₄S

InChI Key

KYOWUZONPGRBFN-KBMXLJTQSA-N

InChI

InChI=1S/C16H21NO4S/c18-22(19,20)21-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17H,1-3,6-9H2,(H,18,19,20)/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-yl]oxidanesulfonic acid

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0009000000-39687590bd3367785b49
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0009000000-6bcbacb179090e8b45b1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0090000000-820a8bc351cfbcd4ea59
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-2009000000-51a4fb363861a8ab5dbf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udm-0941000000-a4822903a25e1cd656f1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-9111000000-1d1e5a27ac4b564bd2d7

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	173.2541	predicted	DeepCCS 1.0 (2019)
[M+H]+	175.6121	predicted	DeepCCS 1.0 (2019)
[M+Na]+	181.70525	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties