CID 54692366

Schembl4747651

Structural Information

Molecular Formula
C21H24FN3O3
SMILES
CCCC1CN(C(=O)C2=C1N3CCN(C(=O)C3=C2O)CC4=CC=C(C=C4)F)C
InChI
InChI=1S/C21H24FN3O3/c1-3-4-14-12-23(2)20(27)16-17(14)25-10-9-24(21(28)18(25)19(16)26)11-13-5-7-15(22)8-6-13/h5-8,14,26H,3-4,9-12H2,1-2H3
InChIKey
BEWHZVWICDDECC-UHFFFAOYSA-N
Compound name
11-[(4-fluorophenyl)methyl]-8-hydroxy-5-methyl-3-propyl-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

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.18746 196.6
[M+Na]+ 408.16940 205.4
[M-H]- 384.17290 198.4
[M+NH4]+ 403.21400 207.7
[M+K]+ 424.14334 198.3
[M+H-H2O]+ 368.17744 186.1
[M+HCOO]- 430.17838 206.9
[M+CH3COO]- 444.19403 222.5
[M+Na-2H]- 406.15485 192.9
[M]+ 385.17963 195.1
[M]- 385.18073 195.1
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.