Metabolite MYK-1078

Name

MYK-1078

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 289.335
Monoisotopic: 289.142641484

Chemical Formula

C₁₅H₁₉N₃O₃

InChI Key

QQOXVNWDVSICFT-QWRGUYRKSA-N

InChI

InChI=1S/C15H19N3O3/c1-10(9-19)18-14(20)8-13(17-15(18)21)16-11(2)12-6-4-3-5-7-12/h3-8,10-11,16,19H,9H2,1-2H3,(H,17,21)/t10-,11-/m0/s1

IUPAC Name

3-[(2S)-1-hydroxypropan-2-yl]-6-{[(1S)-1-phenylethyl]amino}-1,2,3,4-tetrahydropyrimidine-2,4-dione

SMILES

C[C@@H](CO)N1C(=O)NC(N[C@@H](C)C2=CC=CC=C2)=CC1=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0290000000-f805f7e0d604dc640b75
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0pb9-0590000000-03dcaa4c3fbe149e05f3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0abc-0690000000-c79439f4a3aca14a58e5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4r-0790000000-402664633aa5fb54897e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4l-2930000000-6ed33761fc8061f54e3f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6x-2910000000-65fe62bb5003e19e3a6a

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	160.06844	predicted	DeepCCS 1.0 (2019)
[M+H]+	162.42644	predicted	DeepCCS 1.0 (2019)
[M+Na]+	169.08061	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties