CID 470745

Bdbm2096

Structural Information

Molecular Formula
C21H20FN5O
SMILES
CCN1C2=C(C=CC(=N2)F)N(C(=O)C3=C1N=CC(=C3)CCC4=CC=NC=C4)C
InChI
InChI=1S/C21H20FN5O/c1-3-27-19-16(21(28)26(2)17-6-7-18(22)25-20(17)27)12-15(13-24-19)5-4-14-8-10-23-11-9-14/h6-13H,3-5H2,1-2H3
InChIKey
ULVUURBFDYVMPY-UHFFFAOYSA-N
Compound name
2-ethyl-5-fluoro-9-methyl-13-(2-pyridin-4-ylethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

377.1652 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.17248 195.4
[M+Na]+ 400.15442 206.1
[M-H]- 376.15792 197.7
[M+NH4]+ 395.19902 202.6
[M+K]+ 416.12836 201.9
[M+H-H2O]+ 360.16246 181.6
[M+HCOO]- 422.16340 207.5
[M+CH3COO]- 436.17905 203.3
[M+Na-2H]- 398.13987 199.0
[M]+ 377.16465 194.2
[M]- 377.16575 194.2
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