CID 44225955

Chembl556096

Structural Information

Molecular Formula
C28H26FN3O2
SMILES
CN1CCC(=O)[C@]2(C1)[C@H]([C@@H](N[C@]23C4=CC=CC=C4NC3=O)C5=CC=CC=C5)C6=CC(=CC=C6)F
InChI
InChI=1S/C28H26FN3O2/c1-32-15-14-23(33)27(17-32)24(19-10-7-11-20(29)16-19)25(18-8-3-2-4-9-18)31-28(27)21-12-5-6-13-22(21)30-26(28)34/h2-13,16,24-25,31H,14-15,17H2,1H3,(H,30,34)/t24-,25-,27+,28-/m0/s1
InChIKey
PQMJMRPOYIWYPW-KWNVVKLJSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

455.2009 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.20818 214.3
[M+Na]+ 478.19012 222.1
[M-H]- 454.19362 221.6
[M+NH4]+ 473.23472 225.9
[M+K]+ 494.16406 211.8
[M+H-H2O]+ 438.19816 201.1
[M+HCOO]- 500.19910 222.9
[M+CH3COO]- 514.21475 220.5
[M+Na-2H]- 476.17557 209.2
[M]+ 455.20035 205.3
[M]- 455.20145 205.3
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.