Metabolite 4-Desmethyl-TMP

Name

4-Desmethyl-TMP

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

N775B87UF5

CAS number

Not Available

Weight

Average: 276.296
Monoisotopic: 276.122240391

Chemical Formula

C₁₃H₁₆N₄O₃

InChI Key

HPOCGNHBIFZCAN-UHFFFAOYSA-N

InChI

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

IUPAC Name

4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol

SMILES

COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-a3fb5660cfd84dd048a8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-7d94924f5c2e7d177324
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0390000000-86e3219063620eaf3777
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-005c-0390000000-7335a536d6da7e498cee
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052r-2950000000-a512c71fe03e9f6eafdc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a5a-1930000000-3ce573807848837d72f6

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	160.00108	predicted	DeepCCS 1.0 (2019)
[M+H]+	162.35909	predicted	DeepCCS 1.0 (2019)
[M+Na]+	168.45222	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties