CID 54692338

Chembl236581

Structural Information

Molecular Formula
C24H21F2N3O3
SMILES
C1CN(C(=O)C2=C1N3CCN(C(=O)C3=C2O)CC4=CC=C(C=C4)F)CC5=CC=C(C=C5)F
InChI
InChI=1S/C24H21F2N3O3/c25-17-5-1-15(2-6-17)13-27-10-9-19-20(23(27)31)22(30)21-24(32)28(11-12-29(19)21)14-16-3-7-18(26)8-4-16/h1-8,30H,9-14H2
InChIKey
NTTUMYMTBLZNRC-UHFFFAOYSA-N
Compound name
5,11-bis[(4-fluorophenyl)methyl]-8-hydroxy-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

1
References

4
Patents

437.1551 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.16238 208.0
[M+Na]+ 460.14432 216.6
[M-H]- 436.14782 211.6
[M+NH4]+ 455.18892 216.1
[M+K]+ 476.11826 207.8
[M+H-H2O]+ 420.15236 194.7
[M+HCOO]- 482.15330 217.3
[M+CH3COO]- 496.16895 214.7
[M+Na-2H]- 458.12977 204.1
[M]+ 437.15455 203.9
[M]- 437.15565 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.