CID 54686320

Chembl564823

Structural Information

Molecular Formula
C21H22FN5O3S
SMILES
CC1(C2=NC(=C(C(=O)N2CCN1CC3=CSC=N3)O)C(=O)NCC4=CC=C(C=C4)F)C
InChI
InChI=1S/C21H22FN5O3S/c1-21(2)20-25-16(18(29)23-9-13-3-5-14(22)6-4-13)17(28)19(30)27(20)8-7-26(21)10-15-11-31-12-24-15/h3-6,11-12,28H,7-10H2,1-2H3,(H,23,29)
InChIKey
ZSDBGBUACZIEEL-UHFFFAOYSA-N
Compound name
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(1,3-thiazol-4-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

443.14273 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.15001 202.1
[M+Na]+ 466.13195 211.4
[M-H]- 442.13545 205.7
[M+NH4]+ 461.17655 210.5
[M+K]+ 482.10589 204.2
[M+H-H2O]+ 426.13999 191.7
[M+HCOO]- 488.14093 211.4
[M+CH3COO]- 502.15658 209.6
[M+Na-2H]- 464.11740 201.3
[M]+ 443.14218 203.9
[M]- 443.14328 203.9
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

No patent data available for this compound.