CID 54684205

Schembl2209177

Structural Information

Molecular Formula
C22H21FN4O3
SMILES
C1CN2C(=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F)CN1CC4=CC=CC=C4
InChI
InChI=1S/C22H21FN4O3/c23-17-8-6-15(7-9-17)12-24-21(29)19-20(28)22(30)27-11-10-26(14-18(27)25-19)13-16-4-2-1-3-5-16/h1-9,28H,10-14H2,(H,24,29)
InChIKey
WAAZNTLBTKTAEB-UHFFFAOYSA-N
Compound name
8-benzyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

408.15976 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.16704 198.0
[M+Na]+ 431.14898 204.6
[M-H]- 407.15248 201.6
[M+NH4]+ 426.19358 203.8
[M+K]+ 447.12292 197.3
[M+H-H2O]+ 391.15702 184.7
[M+HCOO]- 453.15796 211.7
[M+CH3COO]- 467.17361 205.0
[M+Na-2H]- 429.13443 200.3
[M]+ 408.15921 195.0
[M]- 408.16031 195.0
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.