CID 206448

Brn 5406555

Structural Information

Molecular Formula
C25H28FN3O
SMILES
C[C@H]1C2=C(C[C@H]3N1CCN(C3)CCCC(=O)C4=CC=C(C=C4)F)C5=CC=CC=C5N2
InChI
InChI=1S/C25H28FN3O/c1-17-25-22(21-5-2-3-6-23(21)27-25)15-20-16-28(13-14-29(17)20)12-4-7-24(30)18-8-10-19(26)11-9-18/h2-3,5-6,8-11,17,20,27H,4,7,12-16H2,1H3/t17-,20+/m0/s1
InChIKey
QCWYQXSIBHBIGQ-FXAWDEMLSA-N
Compound name
1-(4-fluorophenyl)-4-[(2S,8R)-2-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.22165 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.22893 201.7
[M+Na]+ 428.21087 207.9
[M-H]- 404.21437 203.2
[M+NH4]+ 423.25547 212.0
[M+K]+ 444.18481 198.6
[M+H-H2O]+ 388.21891 189.4
[M+HCOO]- 450.21985 210.2
[M+CH3COO]- 464.23550 207.9
[M+Na-2H]- 426.19632 200.2
[M]+ 405.22110 197.5
[M]- 405.22220 197.5
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.