Metabolite Apocodeine

Name

Apocodeine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

OBF8X37Y5W

CAS number

Not Available

Weight

Average: 281.355
Monoisotopic: 281.141578856

Chemical Formula

C₁₈H₁₉NO₂

InChI Key

DZUOQMBJJSBONO-CQSZACIVSA-N

InChI

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

IUPAC Name

(9R)-4-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-3-ol

SMILES

[H][C@]12CC3=C(C(O)=C(OC)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	splash10-001i-0090000000-5565e904e69d8bfaa25c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-ad340b01340ebc4a58fa
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-b056b1c678d2510ff3f9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-c1c60c22887738b6960f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0390000000-d8faaac56f0db126a4ad
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-053r-0090000000-59f9abda2dd8e8fb06d1

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	165.45877	predicted	DeepCCS 1.0 (2019)
[M+H]+	167.81679	predicted	DeepCCS 1.0 (2019)
[M+Na]+	174.17499	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties