CID 13458835

Beta-((2,5-dimethyloxazolo(5,4-d)pyrimidin-7-yl)amino)benzenepropanoic acid

Structural Information

Molecular Formula

C₁₆H₁₆N₄O₃

SMILES

CC1=NC(=C2C(=N1)OC(=N2)C)NC(CC(=O)O)C3=CC=CC=C3

InChI

InChI=1S/C16H16N4O3/c1-9-17-15(14-16(18-9)23-10(2)19-14)20-12(8-13(21)22)11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3,(H,21,22)(H,17,18,20)

InChIKey

PWWYBFJYOUYXFP-UHFFFAOYSA-N

Compound name

3-[(2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]-3-phenylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 312.12225 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	313.129526	172.0
[M+Na]+	335.111468	180.8
[M-H]-	311.114974	176.1
[M+NH4]+	330.156073	182.9
[M+K]+	351.085408	177.4
[M+H-H2O]+	295.119510	162.5
[M+HCOO]-	357.120451	191.0
[M+CH3COO]-	371.136101	182.7
[M+Na-2H]-	333.096916	176.5
[M]+	312.12170142	175.8
[M]-	312.12279858	175.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.