CID 44225740

Chembl564994

Structural Information

Molecular Formula
C25H26FN3O2
SMILES
CN1CCC(=O)[C@]2(C1)[C@H]([C@@H]3CCCN3[C@]24C5=CC=CC=C5NC4=O)C6=CC(=CC=C6)F
InChI
InChI=1S/C25H26FN3O2/c1-28-13-11-21(30)24(15-28)22(16-6-4-7-17(26)14-16)20-10-5-12-29(20)25(24)18-8-2-3-9-19(18)27-23(25)31/h2-4,6-9,14,20,22H,5,10-13,15H2,1H3,(H,27,31)/t20-,22-,24+,25-/m0/s1
InChIKey
ZJYRWWBLEYCBNK-INWJIATQSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

419.2009 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.20818 204.8
[M+Na]+ 442.19012 213.2
[M-H]- 418.19362 211.6
[M+NH4]+ 437.23472 221.9
[M+K]+ 458.16406 204.4
[M+H-H2O]+ 402.19816 194.0
[M+HCOO]- 464.19910 214.0
[M+CH3COO]- 478.21475 212.3
[M+Na-2H]- 440.17557 197.9
[M]+ 419.20035 197.6
[M]- 419.20145 197.6
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

No patent data available for this compound.