CID 54698276

Chembl552065

Structural Information

Molecular Formula
C17H17FN4O4
SMILES
CC1(C2=NC(=C(C(=O)N2CC(=O)N1)O)C(=O)NCC3=CC=C(C=C3)F)C
InChI
InChI=1S/C17H17FN4O4/c1-17(2)16-20-12(13(24)15(26)22(16)8-11(23)21-17)14(25)19-7-9-3-5-10(18)6-4-9/h3-6,24H,7-8H2,1-2H3,(H,19,25)(H,21,23)
InChIKey
UKYAFGFXXKGCAD-UHFFFAOYSA-N
Compound name
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4,7-dioxo-6,8-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

360.12338 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.13066 183.3
[M+Na]+ 383.11260 192.9
[M-H]- 359.11610 183.8
[M+NH4]+ 378.15720 193.5
[M+K]+ 399.08654 187.0
[M+H-H2O]+ 343.12064 173.3
[M+HCOO]- 405.12158 196.6
[M+CH3COO]- 419.13723 214.4
[M+Na-2H]- 381.09805 186.1
[M]+ 360.12283 181.3
[M]- 360.12393 181.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe