Metabolite Cα-OH-TMP

Name

Cα-OH-TMP

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

7439XP501F

CAS number

Not Available

Weight

Average: 306.322
Monoisotopic: 306.132805076

Chemical Formula

C₁₄H₁₈N₄O₄

InChI Key

ZQRSRBQVQNNQKD-UHFFFAOYSA-N

InChI

InChI=1S/C14H18N4O4/c1-20-9-4-7(5-10(21-2)12(9)22-3)11(19)8-6-17-14(16)18-13(8)15/h4-6,11,19H,1-3H3,(H4,15,16,17,18)

IUPAC Name

(2,4-diaminopyrimidin-5-yl)(3,4,5-trimethoxyphenyl)methanol

SMILES

COC1=CC(=CC(OC)=C1OC)C(O)C1=CN=C(N)N=C1N

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0029000000-1d2240733fa3773d811e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4r-0295000000-00f6d27e3f266b9cf9da
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0029000000-6a7f989cd4e544e5b5d7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0950000000-76f22091f01c319aed9b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0090000000-678febc8d7345f4ab42b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-044i-2590000000-f8111f2f8c2c95592d45

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	167.0787	predicted	DeepCCS 1.0 (2019)
[M+H]+	169.43669	predicted	DeepCCS 1.0 (2019)
[M+Na]+	175.73471	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties