Metabolite beta-oxymorphol

Name

beta-oxymorphol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

67P6D5Q6YK

CAS number

Not Available

Weight

Average: 303.3529
Monoisotopic: 303.147058165

Chemical Formula

C₁₇H₂₁NO₄

InChI Key

AABLHGPVOULICI-LQPBRMSDSA-N

InChI

InChI=1S/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3/t11-,12-,15+,16+,17-/m1/s1

IUPAC Name

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

SMILES

[H][C@@]12CC3=C4C(O[C@H]5[C@H](O)CC[C@]1(O)[C@@]45CCN2C)=C(O)C=C3

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-004u-9050000000-91791d781fee2fb026af
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0019000000-856cdf69d06733a09db3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0009000000-f3e6bccc08f93666cd5b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0092000000-ac62355d44efa73a1283
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0009000000-ece8b2d9696e97303440
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0039000000-44bc9dd7f56ed537310d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kb-0091000000-4965e935d2957f499e94

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	171.3273035	predicted	DarkChem Lite v0.1.0
[M-H]-	181.32036	predicted	DeepCCS 1.0 (2019)
[M+H]+	171.6890035	predicted	DarkChem Lite v0.1.0
[M+H]+	183.71596	predicted	DeepCCS 1.0 (2019)
[M+Na]+	171.5356035	predicted	DarkChem Lite v0.1.0
[M+Na]+	189.73369	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties