CID 3038963

42021-36-3

Structural Information

Molecular Formula
C23H24FN3O
SMILES
C1CN2CC3=C(CC2CN1CCC(=O)C4=CC=C(C=C4)F)C5=CC=CC=C5N3
InChI
InChI=1S/C23H24FN3O/c24-17-7-5-16(6-8-17)23(28)9-10-26-11-12-27-15-22-20(13-18(27)14-26)19-3-1-2-4-21(19)25-22/h1-8,18,25H,9-15H2
InChIKey
MVJHQHNNTUMNRV-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-3-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.19034 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.19762 191.5
[M+Na]+ 400.17956 197.8
[M-H]- 376.18306 193.1
[M+NH4]+ 395.22416 202.7
[M+K]+ 416.15350 188.9
[M+H-H2O]+ 360.18760 179.4
[M+HCOO]- 422.18854 200.8
[M+CH3COO]- 436.20419 198.4
[M+Na-2H]- 398.16501 192.0
[M]+ 377.18979 186.4
[M]- 377.19089 186.4
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.