CID 3038964

42021-37-4

Structural Information

Molecular Formula
C25H28FN3O
SMILES
C1CN2CC3=C(CC2CN1CCCCC(=O)C4=CC=C(C=C4)F)C5=CC=CC=C5N3
InChI
InChI=1S/C25H28FN3O/c26-19-10-8-18(9-11-19)25(30)7-3-4-12-28-13-14-29-17-24-22(15-20(29)16-28)21-5-1-2-6-23(21)27-24/h1-2,5-6,8-11,20,27H,3-4,7,12-17H2
InChIKey
HPPIFYLDMCQPCC-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-5-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)pentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.22165 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.22893 200.3
[M+Na]+ 428.21087 205.6
[M-H]- 404.21437 201.5
[M+NH4]+ 423.25547 210.3
[M+K]+ 444.18481 196.3
[M+H-H2O]+ 388.21891 187.7
[M+HCOO]- 450.21985 208.9
[M+CH3COO]- 464.23550 206.3
[M+Na-2H]- 426.19632 199.7
[M]+ 405.22110 195.7
[M]- 405.22220 195.7
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.