CID 60432

Flezelastine

Structural Information

Molecular Formula
C29H30FN3O
SMILES
C1CC(CCN(C1)CCC2=CC=CC=C2)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC=C(C=C5)F
InChI
InChI=1S/C29H30FN3O/c30-24-14-12-23(13-15-24)21-28-26-10-4-5-11-27(26)29(34)33(31-28)25-9-6-18-32(20-17-25)19-16-22-7-2-1-3-8-22/h1-5,7-8,10-15,25H,6,9,16-21H2
InChIKey
HQFSNUYUXXPVKL-UHFFFAOYSA-N
Compound name
4-[(4-fluorophenyl)methyl]-2-[1-(2-phenylethyl)azepan-4-yl]phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

9612
Patents

455.2373 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.24458 219.3
[M+Na]+ 478.22652 233.7
[M+NH4]+ 473.27112 225.4
[M+K]+ 494.20046 223.8
[M-H]- 454.23002 225.4
[M+Na-2H]- 476.21197 227.9
[M]+ 455.23675 223.3
[M]- 455.23785 223.3
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

patents stripe