CID 54698277

Chembl559306

Structural Information

Molecular Formula
C18H21FN4O3
SMILES
CC1(C2=NC(=C(C(=O)N2CCN1C)O)C(=O)NCC3=CC=C(C=C3)F)C
InChI
InChI=1S/C18H21FN4O3/c1-18(2)17-21-13(14(24)16(26)23(17)9-8-22(18)3)15(25)20-10-11-4-6-12(19)7-5-11/h4-7,24H,8-10H2,1-3H3,(H,20,25)
InChIKey
PYJNQFQHQWBWGT-UHFFFAOYSA-N
Compound name
N-[(4-fluorophenyl)methyl]-3-hydroxy-8,9,9-trimethyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

360.15976 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.16704 185.7
[M+Na]+ 383.14898 195.2
[M-H]- 359.15248 187.4
[M+NH4]+ 378.19358 196.8
[M+K]+ 399.12292 189.8
[M+H-H2O]+ 343.15702 175.2
[M+HCOO]- 405.15796 199.8
[M+CH3COO]- 419.17361 217.8
[M+Na-2H]- 381.13443 188.2
[M]+ 360.15921 185.0
[M]- 360.16031 185.0
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

No patent data available for this compound.