CID 264173

Nsc99099

Structural Information

Molecular Formula
C17H16N4O5
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=O)C(=N2)C(CO)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C17H16N4O5/c1-20-14-12(16(25)21(2)17(20)26)19-15(24)11(18-14)10(8-22)13(23)9-6-4-3-5-7-9/h3-7,10,22H,8H2,1-2H3,(H,19,24)
InChIKey
NWLCZYVMXLBQIH-UHFFFAOYSA-N
Compound name
7-(3-hydroxy-1-oxo-1-phenylpropan-2-yl)-1,3-dimethyl-5H-pteridine-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.11206 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.11934 181.8
[M+Na]+ 379.10128 192.5
[M-H]- 355.10478 182.9
[M+NH4]+ 374.14588 188.8
[M+K]+ 395.07522 186.6
[M+H-H2O]+ 339.10932 171.7
[M+HCOO]- 401.11026 195.7
[M+CH3COO]- 415.12591 212.5
[M+Na-2H]- 377.08673 184.1
[M]+ 356.11151 184.3
[M]- 356.11261 184.3
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.