CID 54717421

Schembl13917402

Structural Information

Molecular Formula
C23H22FN3O4
SMILES
CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)C4=CC=CC=C4)C
InChI
InChI=1S/C23H22FN3O4/c1-23(2)22-26-18(19(28)21(30)27(22)10-11-31-23)20(29)25-13-15-8-9-16(24)12-17(15)14-6-4-3-5-7-14/h3-9,12,28H,10-11,13H2,1-2H3,(H,25,29)
InChIKey
DOPFSEPKXUMJHX-UHFFFAOYSA-N
Compound name
N-[(4-fluoro-2-phenylphenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

423.15942 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.16670 203.2
[M+Na]+ 446.14864 211.6
[M-H]- 422.15214 209.5
[M+NH4]+ 441.19324 210.8
[M+K]+ 462.12258 206.7
[M+H-H2O]+ 406.15668 190.7
[M+HCOO]- 468.15762 217.2
[M+CH3COO]- 482.17327 211.3
[M+Na-2H]- 444.13409 205.7
[M]+ 423.15887 202.9
[M]- 423.15997 202.9
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.