CID 3040749

Brn 1189763

Structural Information

Molecular Formula
C28H28FN3O2
SMILES
C1CN(CCN1CCC2=C(N(C(=O)O2)CC3=CC=CC=C3)C4=CC=C(C=C4)F)C5=CC=CC=C5
InChI
InChI=1S/C28H28FN3O2/c29-24-13-11-23(12-14-24)27-26(34-28(33)32(27)21-22-7-3-1-4-8-22)15-16-30-17-19-31(20-18-30)25-9-5-2-6-10-25/h1-14H,15-21H2
InChIKey
LPUMLERMIKWPDP-UHFFFAOYSA-N
Compound name
3-benzyl-4-(4-fluorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-oxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

457.21655 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.22383 214.3
[M+Na]+ 480.20577 219.9
[M-H]- 456.20927 224.3
[M+NH4]+ 475.25037 217.7
[M+K]+ 496.17971 212.2
[M+H-H2O]+ 440.21381 199.1
[M+HCOO]- 502.21475 228.0
[M+CH3COO]- 516.23040 220.9
[M+Na-2H]- 478.19122 211.2
[M]+ 457.21600 211.2
[M]- 457.21710 211.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.