CID 54692325

Schembl2897940

Structural Information

Molecular Formula
C21H27FN4O6S
SMILES
CC(C)N1C(=O)C(=C2C(=O)N(CC(N2C1=O)CCN(C)S(=O)(=O)C)CC3=CC=C(C=C3)F)O
InChI
InChI=1S/C21H27FN4O6S/c1-13(2)25-20(29)18(27)17-19(28)24(11-14-5-7-15(22)8-6-14)12-16(26(17)21(25)30)9-10-23(3)33(4,31)32/h5-8,13,16,27H,9-12H2,1-4H3
InChIKey
TWWSIWAQPVTQDO-UHFFFAOYSA-N
Compound name
N-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-N-methylmethanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

482.16354 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.17082 210.5
[M+Na]+ 505.15276 218.6
[M-H]- 481.15626 213.1
[M+NH4]+ 500.19736 215.4
[M+K]+ 521.12670 214.1
[M+H-H2O]+ 465.16080 200.5
[M+HCOO]- 527.16174 218.2
[M+CH3COO]- 541.17739 242.4
[M+Na-2H]- 503.13821 208.9
[M]+ 482.16299 216.3
[M]- 482.16409 216.3
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.