Metabolite 3-Desmethyl-TMP

Name

3-Desmethyl-TMP

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

RY09Z6E3O8

CAS number

Not Available

Weight

Average: 276.296
Monoisotopic: 276.122240391

Chemical Formula

C₁₃H₁₆N₄O₃

InChI Key

HWBPOLWLLFXEJY-UHFFFAOYSA-N

InChI

InChI=1S/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17)

IUPAC Name

5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenol

SMILES

COC1=CC(CC2=CN=C(N)N=C2N)=CC(O)=C1OC

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-49d951ab5c31e1c1a38b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0190000000-f5e2fe0bad9b163730ff
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-057i-0190000000-4d6895abae3ca3ac623c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0290000000-192b300ba0b27428133f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-053u-3970000000-6ee0ea9dedf44d057964
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0005-3950000000-f067ada193794876cf77

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	176.7802937	predicted	DarkChem Lite v0.1.0
[M-H]-	161.09303	predicted	DeepCCS 1.0 (2019)
[M+H]+	176.8891937	predicted	DarkChem Lite v0.1.0
[M+H]+	163.45102	predicted	DeepCCS 1.0 (2019)
[M+Na]+	177.1383937	predicted	DarkChem Lite v0.1.0
[M+Na]+	169.54417	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties