Metabolite 3-O-methyl-alpha-methyldopamine

Name

3-O-methyl-alpha-methyldopamine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

UW5V6G007J

CAS number

Not Available

Weight

Average: 181.2316
Monoisotopic: 181.110278729

Chemical Formula

C₁₀H₁₅NO₂

InChI Key

GPBOYXOSSQEJBH-UHFFFAOYSA-N

InChI

InChI=1S/C10H15NO2/c1-7(11)5-8-3-4-9(12)10(6-8)13-2/h3-4,6-7,12H,5,11H2,1-2H3

IUPAC Name

4-(2-aminopropyl)-2-methoxyphenol

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-8900000000-1376cbc134a200cca067
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f89-0900000000-2255fce37048fc2b3466
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0900000000-f4614a7cc51c83c69e29
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9800000000-97d76f539a5c1a8fe2d8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001l-4900000000-44e39aceb0ba4b9a7392
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-3900000000-373715ab3b5952b03613
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ldi-9400000000-872b4d7f150e59d0f5d4

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	146.745245	predicted	DarkChem Lite v0.1.0
[M-H]-	140.15384	predicted	DeepCCS 1.0 (2019)
[M+H]+	147.617045	predicted	DarkChem Lite v0.1.0
[M+H]+	143.10815	predicted	DeepCCS 1.0 (2019)
[M+Na]+	146.765345	predicted	DarkChem Lite v0.1.0
[M+Na]+	152.40196	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties