CID 54698264

Schembl2208240

Structural Information

Molecular Formula
C22H27FN6O5
SMILES
CN1CCN2C(=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F)C1CN(C)C(=O)C(=O)N(C)C
InChI
InChI=1S/C22H27FN6O5/c1-26(2)21(33)22(34)28(4)12-15-18-25-16(17(30)20(32)29(18)10-9-27(15)3)19(31)24-11-13-5-7-14(23)8-6-13/h5-8,15,30H,9-12H2,1-4H3,(H,24,31)
InChIKey
YFMYXDZQXQIJHV-UHFFFAOYSA-N
Compound name
N'-[[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-8-methyl-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-9-yl]methyl]-N,N,N'-trimethyloxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

474.2027 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.20998 211.2
[M+Na]+ 497.19192 215.8
[M-H]- 473.19542 214.9
[M+NH4]+ 492.23652 215.6
[M+K]+ 513.16586 214.1
[M+H-H2O]+ 457.19996 199.4
[M+HCOO]- 519.20090 225.8
[M+CH3COO]- 533.21655 250.2
[M+Na-2H]- 495.17737 209.3
[M]+ 474.20215 212.7
[M]- 474.20325 212.7
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

No patent data available for this compound.