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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.12953 172.0
[M+Na]+ 335.11147 180.8
[M-H]- 311.11497 176.1
[M+NH4]+ 330.15607 182.9
[M+K]+ 351.08541 177.4
[M+H-H2O]+ 295.11951 162.5
[M+HCOO]- 357.12045 191.0
[M+CH3COO]- 371.13610 182.7
[M+Na-2H]- 333.09692 176.5
[M]+ 312.12170 175.8
[M]- 312.12280 175.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.