CID 54685066

Schembl2892150

Structural Information

Molecular Formula
C20H20FN5O4
SMILES
C1CN2C(=C(C(=O)N(C2=O)CCCN3C=CN=C3)O)C(=O)N1CC4=CC=C(C=C4)F
InChI
InChI=1S/C20H20FN5O4/c21-15-4-2-14(3-5-15)12-24-10-11-25-16(18(24)28)17(27)19(29)26(20(25)30)8-1-7-23-9-6-22-13-23/h2-6,9,13,27H,1,7-8,10-12H2
InChIKey
LNPWRRNSYSCPJB-UHFFFAOYSA-N
Compound name
2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-imidazol-1-ylpropyl)-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

413.14993 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.15721 199.8
[M+Na]+ 436.13915 210.0
[M-H]- 412.14265 202.3
[M+NH4]+ 431.18375 205.4
[M+K]+ 452.11309 202.2
[M+H-H2O]+ 396.14719 187.0
[M+HCOO]- 458.14813 212.5
[M+CH3COO]- 472.16378 207.4
[M+Na-2H]- 434.12460 198.6
[M]+ 413.14938 200.7
[M]- 413.15048 200.7
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