CID 54692330

Schembl2898693

Structural Information

Molecular Formula
C21H24FN3O4
SMILES
C1CCCC(CC1)N2C(=O)C(=C3C(=O)N(CCN3C2=O)CC4=CC=C(C=C4)F)O
InChI
InChI=1S/C21H24FN3O4/c22-15-9-7-14(8-10-15)13-23-11-12-24-17(19(23)27)18(26)20(28)25(21(24)29)16-5-3-1-2-4-6-16/h7-10,16,26H,1-6,11-13H2
InChIKey
RDSAGAWPFSVERC-UHFFFAOYSA-N
Compound name
7-cycloheptyl-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

8
Patents

401.17508 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.18236 196.2
[M+Na]+ 424.16430 202.6
[M-H]- 400.16780 201.0
[M+NH4]+ 419.20890 202.7
[M+K]+ 440.13824 201.1
[M+H-H2O]+ 384.17234 184.0
[M+HCOO]- 446.17328 206.3
[M+CH3COO]- 460.18893 203.1
[M+Na-2H]- 422.14975 194.6
[M]+ 401.17453 188.9
[M]- 401.17563 188.9
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