CID 54692301

Schembl2898168

Structural Information

Molecular Formula
C21H22FN3O4
SMILES
C1CC1C(C2CC2)N3C(=O)C(=C4C(=O)N(CCN4C3=O)CC5=CC=C(C=C5)F)O
InChI
InChI=1S/C21H22FN3O4/c22-15-7-1-12(2-8-15)11-23-9-10-24-17(19(23)27)18(26)20(28)25(21(24)29)16(13-3-4-13)14-5-6-14/h1-2,7-8,13-14,16,26H,3-6,9-11H2
InChIKey
YYCKNPPMPILLTM-UHFFFAOYSA-N
Compound name
7-(dicyclopropylmethyl)-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

4
Patents

399.15942 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.16670 208.9
[M+Na]+ 422.14864 217.4
[M-H]- 398.15214 214.9
[M+NH4]+ 417.19324 206.5
[M+K]+ 438.12258 209.7
[M+H-H2O]+ 382.15668 199.3
[M+HCOO]- 444.15762 219.8
[M+CH3COO]- 458.17327 213.8
[M+Na-2H]- 420.13409 204.8
[M]+ 399.15887 211.0
[M]- 399.15997 211.0
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