CID 54678897

Schembl2898063

Structural Information

Molecular Formula
C24H25FN6O4
SMILES
C1CC(CN(C1)C2=NC=CC=N2)CN3C(=O)C(=C4C(=O)N(CCN4C3=O)CC5=CC=C(C=C5)F)O
InChI
InChI=1S/C24H25FN6O4/c25-18-6-4-16(5-7-18)13-28-11-12-30-19(21(28)33)20(32)22(34)31(24(30)35)15-17-3-1-10-29(14-17)23-26-8-2-9-27-23/h2,4-9,17,32H,1,3,10-15H2
InChIKey
GEVAUPUWOBFGKU-UHFFFAOYSA-N
Compound name
2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

480.19214 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.19942 223.4
[M+Na]+ 503.18136 230.7
[M-H]- 479.18486 225.8
[M+NH4]+ 498.22596 221.8
[M+K]+ 519.15530 221.2
[M+H-H2O]+ 463.18940 206.7
[M+HCOO]- 525.19034 228.7
[M+CH3COO]- 539.20599 227.1
[M+Na-2H]- 501.16681 221.4
[M]+ 480.19159 218.4
[M]- 480.19269 218.4
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.