CID 54692354

Schembl4743154

Structural Information

Molecular Formula
C23H20FN3O3
SMILES
C1CN(C(=O)C2=C1N3CCN(C(=O)C3=C2O)C4=CC=CC=C4)CC5=CC=C(C=C5)F
InChI
InChI=1S/C23H20FN3O3/c24-16-8-6-15(7-9-16)14-25-11-10-18-19(22(25)29)21(28)20-23(30)26(12-13-27(18)20)17-4-2-1-3-5-17/h1-9,28H,10-14H2
InChIKey
SKUBVAOXVFSMIJ-UHFFFAOYSA-N
Compound name
5-[(4-fluorophenyl)methyl]-8-hydroxy-11-phenyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

405.14886 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.15614 199.3
[M+Na]+ 428.13808 207.4
[M-H]- 404.14158 204.1
[M+NH4]+ 423.18268 208.5
[M+K]+ 444.11202 199.3
[M+H-H2O]+ 388.14612 186.9
[M+HCOO]- 450.14706 210.1
[M+CH3COO]- 464.16271 206.7
[M+Na-2H]- 426.12353 197.3
[M]+ 405.14831 195.4
[M]- 405.14941 195.4
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

patents stripe