CID 54692293

Schembl2897881

Structural Information

Molecular Formula
C20H23FN4O4
SMILES
C1CCCN(CC1)N2C(=O)C(=C3C(=O)N(CCN3C2=O)CC4=CC=C(C=C4)F)O
InChI
InChI=1S/C20H23FN4O4/c21-15-7-5-14(6-8-15)13-22-11-12-24-16(18(22)27)17(26)19(28)25(20(24)29)23-9-3-1-2-4-10-23/h5-8,26H,1-4,9-13H2
InChIKey
JUNIMWZDJQLTSA-UHFFFAOYSA-N
Compound name
7-(azepan-1-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

402.17032 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.17760 197.4
[M+Na]+ 425.15954 204.4
[M-H]- 401.16304 201.1
[M+NH4]+ 420.20414 202.5
[M+K]+ 441.13348 202.6
[M+H-H2O]+ 385.16758 184.0
[M+HCOO]- 447.16852 206.5
[M+CH3COO]- 461.18417 203.9
[M+Na-2H]- 423.14499 196.2
[M]+ 402.16977 190.3
[M]- 402.17087 190.3
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

patents stripe