Metabolite 3-O-methylisoprenaline

Name

3-O-methylisoprenaline

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

1WBF92D66N

CAS number

Not Available

Weight

Average: 225.288
Monoisotopic: 225.136493476

Chemical Formula

C₁₂H₁₉NO₃

InChI Key

XXCCGRRUBBGZRE-UHFFFAOYSA-N

InChI

InChI=1S/C12H19NO3/c1-8(2)13-7-11(15)9-4-5-10(14)12(6-9)16-3/h4-6,8,11,13-15H,7H2,1-3H3

IUPAC Name

4-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}-2-methoxyphenol

SMILES

COC1=C(O)C=CC(=C1)C(O)CNC(C)C

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-3790000000-8d0d00d3bdfece0106df
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0190000000-9e959f89d9e4cf3c79de
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0axr-4900000000-7043e4841d815592dbd9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05g0-2910000000-0cab5d309de819261a40
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4j-5900000000-c17cd36de0f820a0b31c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-053f-6900000000-bd4bbf04d62ff1a07f6e

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	152.89865	predicted	DeepCCS 1.0 (2019)
[M+H]+	155.25667	predicted	DeepCCS 1.0 (2019)
[M+Na]+	161.34982	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties