CID 54692364

Schembl4746413

Structural Information

Molecular Formula
C21H24FN3O3
SMILES
CC(C)C1CN(C(=O)C2=C1N3CCN(C(=O)C3=C2O)C)CC4=CC=C(C=C4)F
InChI
InChI=1S/C21H24FN3O3/c1-12(2)15-11-24(10-13-4-6-14(22)7-5-13)20(27)16-17(15)25-9-8-23(3)21(28)18(25)19(16)26/h4-7,12,15,26H,8-11H2,1-3H3
InChIKey
IHPOIOSVGUHWOS-UHFFFAOYSA-N
Compound name
5-[(4-fluorophenyl)methyl]-8-hydroxy-11-methyl-3-propan-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

385.18018 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.18746 196.0
[M+Na]+ 408.16940 204.5
[M-H]- 384.17290 198.0
[M+NH4]+ 403.21400 207.1
[M+K]+ 424.14334 198.0
[M+H-H2O]+ 368.17744 185.9
[M+HCOO]- 430.17838 205.3
[M+CH3COO]- 444.19403 223.5
[M+Na-2H]- 406.15485 191.4
[M]+ 385.17963 194.0
[M]- 385.18073 194.0
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.