CID 54692294

Schembl2900405

Structural Information

Molecular Formula
C19H20FN3O6
SMILES
C1CN2C(=C(C(=O)N(C2=O)CC3COCCO3)O)C(=O)N1CC4=CC=C(C=C4)F
InChI
InChI=1S/C19H20FN3O6/c20-13-3-1-12(2-4-13)9-21-5-6-22-15(17(21)25)16(24)18(26)23(19(22)27)10-14-11-28-7-8-29-14/h1-4,14,24H,5-11H2
InChIKey
UKOXGWILHALQRC-UHFFFAOYSA-N
Compound name
7-(1,4-dioxan-2-ylmethyl)-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

405.1336 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.14088 197.2
[M+Na]+ 428.12282 205.3
[M-H]- 404.12632 202.3
[M+NH4]+ 423.16742 200.9
[M+K]+ 444.09676 202.0
[M+H-H2O]+ 388.13086 184.2
[M+HCOO]- 450.13180 206.3
[M+CH3COO]- 464.14745 204.8
[M+Na-2H]- 426.10827 197.6
[M]+ 405.13305 195.9
[M]- 405.13415 195.9
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