CID 54684203

Schembl2203924

Structural Information

Molecular Formula
C17H17FN4O5
SMILES
C1CN2C(=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F)CN1CC(=O)O
InChI
InChI=1S/C17H17FN4O5/c18-11-3-1-10(2-4-11)7-19-16(26)14-15(25)17(27)22-6-5-21(9-13(23)24)8-12(22)20-14/h1-4,25H,5-9H2,(H,19,26)(H,23,24)
InChIKey
UGZAIKZIXFRYHQ-UHFFFAOYSA-N
Compound name
2-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

376.1183 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.12558 184.7
[M+Na]+ 399.10752 191.6
[M-H]- 375.11102 184.5
[M+NH4]+ 394.15212 191.5
[M+K]+ 415.08146 186.6
[M+H-H2O]+ 359.11556 173.8
[M+HCOO]- 421.11650 197.1
[M+CH3COO]- 435.13215 216.8
[M+Na-2H]- 397.09297 186.1
[M]+ 376.11775 182.6
[M]- 376.11885 182.6
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.