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

5
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

literature stripe

Patent stripe

patents stripe