Metabolite [+]-α-HTBZ

Name

[+]-α-HTBZ

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

OHZ3DQX6Q3

CAS number

Not Available

Weight

Average: 319.445
Monoisotopic: 319.214743798

Chemical Formula

C₁₉H₂₉NO₃

InChI Key

WEQLWGNDNRARGE-DJIMGWMZSA-N

InChI

InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17-/m1/s1

IUPAC Name

(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-ol

SMILES

COC1=C(OC)C=C2[C@H]3C[C@@H](O)[C@H](CC(C)C)CN3CCC2=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0009000000-5787ea2144d59d613dee
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0009000000-7cdc53bb55680b2bdec2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0019000000-502dfb9b06fbc29e36c3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0019000000-b15644d936ef6f60eb87
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-06vi-3492000000-e6df741d6cc0fe41f818
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03l3-0291000000-8046f010a017e24619b9

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	198.3576531	predicted	DarkChem Lite v0.1.0
[M-H]-	180.54169	predicted	DeepCCS 1.0 (2019)
[M+H]+	198.3340531	predicted	DarkChem Lite v0.1.0
[M+H]+	182.93726	predicted	DeepCCS 1.0 (2019)
[M+Na]+	198.4396531	predicted	DarkChem Lite v0.1.0
[M+Na]+	189.37386	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties