Metabolite Isoapocodeine

Name

Isoapocodeine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 281.355
Monoisotopic: 281.141578856

Chemical Formula

C₁₈H₁₉NO₂

InChI Key

SMJNKYXAZPPMTE-CQSZACIVSA-N

InChI

InChI=1S/C18H19NO2/c1-19-9-8-11-4-3-5-13-16(11)14(19)10-12-6-7-15(20)18(21-2)17(12)13/h3-7,14,20H,8-10H2,1-2H3/t14-/m1/s1

IUPAC Name

(9R)-3-methoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-4-ol

SMILES

[H][C@]12CC3=C(C(OC)=C(O)C=C3)C3=CC=CC(CCN1C)=C23

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ue9-0090000000-b0f1c9d4d017dd6bb656
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-da5f23f37474516cfa37
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-59ccacebdeaa028fc777
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-2688e1f11f9c0ce2d331
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0080-0290000000-9d48217c6f1c24560283
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01pt-0190000000-05ee23a2909f8556f158

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	166.56932	predicted	DeepCCS 1.0 (2019)
[M+H]+	168.92735	predicted	DeepCCS 1.0 (2019)
[M+Na]+	175.28117	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties