Metabolite 6-beta-naltrexol

Name

6-beta-naltrexol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 343.4168
Monoisotopic: 343.178358293

Chemical Formula

C₂₀H₂₅NO₄

InChI Key

JLVNEHKORQFVQJ-UHFFFAOYSA-N

InChI

InChI=1S/C20H25NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,14-15,18,22-24H,1-2,5-10H2

IUPAC Name

4-(cyclopropylmethyl)-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

OC1CCC2(O)C3CC4=C5C(OC1C25CCN3CC1CC1)=C(O)C=C4

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-004l-9034000000-67b65afd99e88b039f18
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0009000000-548139795e1e2114b200
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0009000000-9272619a355e1457af88
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-c10e64d42b8a7bc4fde3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0009000000-f8efff3291c5647eb19a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4l-2049000000-7d0a7d29eedfc1d54349
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006x-0019000000-db9bd12f37c667c730c7

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	189.4231169	predicted	DarkChem Lite v0.1.0
[M-H]-	182.41887	predicted	DeepCCS 1.0 (2019)
[M+H]+	188.9117169	predicted	DarkChem Lite v0.1.0
[M+H]+	184.77687	predicted	DeepCCS 1.0 (2019)
[M+Na]+	188.6817169	predicted	DarkChem Lite v0.1.0
[M+Na]+	191.82762	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties