CID 54692352

Schembl4746542

Structural Information

Molecular Formula
C22H19FN4O3
SMILES
C1CN(C(=O)C2=C1N3CCN(C(=O)C3=C2O)C4=CC=CC=N4)CC5=CC=C(C=C5)F
InChI
InChI=1S/C22H19FN4O3/c23-15-6-4-14(5-7-15)13-25-10-8-16-18(21(25)29)20(28)19-22(30)27(12-11-26(16)19)17-3-1-2-9-24-17/h1-7,9,28H,8,10-13H2
InChIKey
IYYZNEBLDISASU-UHFFFAOYSA-N
Compound name
5-[(4-fluorophenyl)methyl]-8-hydroxy-11-pyridin-2-yl-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

406.1441 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.15138 200.1
[M+Na]+ 429.13332 208.6
[M-H]- 405.13682 203.7
[M+NH4]+ 424.17792 207.8
[M+K]+ 445.10726 200.4
[M+H-H2O]+ 389.14136 187.1
[M+HCOO]- 451.14230 209.8
[M+CH3COO]- 465.15795 207.1
[M+Na-2H]- 427.11877 198.4
[M]+ 406.14355 196.4
[M]- 406.14465 196.4
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

No patent data available for this compound.