Metabolite norcocaine

Name

norcocaine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

3SL7BR2M1E

CAS number

Not Available

Weight

Average: 289.3264
Monoisotopic: 289.131408101

Chemical Formula

C₁₆H₁₉NO₄

InChI Key

RERBBBLSJAMJFJ-UHFFFAOYSA-N

InChI

InChI=1S/C16H19NO4/c1-20-16(19)14-12(9-10-7-8-13(14)17-10)15(18)21-11-5-3-2-4-6-11/h2-6,10,12-14,17H,7-9H2,1H3

IUPAC Name

2-methyl 3-phenyl 8-azabicyclo[3.2.1]octane-2,3-dicarboxylate

SMILES

COC(=O)C1C2CCC(CC1C(=O)OC1=CC=CC=C1)N2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00l7-9420000000-4b4d8376f2b4cd093f05
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0490000000-70724085ed70c8af3424
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0190000000-6fb64b6005b2bed2f1d2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006x-3980000000-3f399f723f09ddb85d21
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0390000000-71f208d5e834f0e2ce18
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0590000000-8bc606100472af5e9b52
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-08fu-4980000000-9f12948150c286d169ef

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	176.4233714	predicted	DarkChem Lite v0.1.0
[M-H]-	162.02025	predicted	DeepCCS 1.0 (2019)
[M+H]+	176.8219714	predicted	DarkChem Lite v0.1.0
[M+H]+	164.37825	predicted	DeepCCS 1.0 (2019)
[M+Na]+	176.8052714	predicted	DarkChem Lite v0.1.0
[M+Na]+	170.47139	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties