CID 10188853

Afacifenacina

Structural Information

Molecular Formula
C27H26F3N3O2
SMILES
C1CN(CCC1N2C(C3=CC=CC=C3NC2=O)C4=CC=CC=C4)CC5=CC(=CC=C5)OC(F)(F)F
InChI
InChI=1S/C27H26F3N3O2/c28-27(29,30)35-22-10-6-7-19(17-22)18-32-15-13-21(14-16-32)33-25(20-8-2-1-3-9-20)23-11-4-5-12-24(23)31-26(33)34/h1-12,17,21,25H,13-16,18H2,(H,31,34)
InChIKey
IJUMFEAYOMCXAQ-UHFFFAOYSA-N
Compound name
4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

72
Patents

481.19772 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.20500 217.2
[M+Na]+ 504.18694 228.3
[M+NH4]+ 499.23154 221.2
[M+K]+ 520.16088 220.3
[M-H]- 480.19044 218.8
[M+Na-2H]- 502.17239 222.7
[M]+ 481.19717 219.0
[M]- 481.19827 219.0
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

patents stripe