CID 3066442

4-(4-fluorobenzyl)-2-(hexahydro-1-benzylazepin-4-yl)-1-(2h)-phthalazinone

Structural Information

Molecular Formula
C28H28FN3O
SMILES
C1CC(CCN(C1)CC2=CC=CC=C2)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC=C(C=C5)F
InChI
InChI=1S/C28H28FN3O/c29-23-14-12-21(13-15-23)19-27-25-10-4-5-11-26(25)28(33)32(30-27)24-9-6-17-31(18-16-24)20-22-7-2-1-3-8-22/h1-5,7-8,10-15,24H,6,9,16-20H2
InChIKey
UEAMWAQNJCNODY-UHFFFAOYSA-N
Compound name
2-(1-benzylazepan-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

441.22165 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.22893 213.9
[M+Na]+ 464.21087 219.4
[M-H]- 440.21437 221.7
[M+NH4]+ 459.25547 218.7
[M+K]+ 480.18481 214.6
[M+H-H2O]+ 424.21891 199.6
[M+HCOO]- 486.21985 225.9
[M+CH3COO]- 500.23550 219.8
[M+Na-2H]- 462.19632 213.9
[M]+ 441.22110 206.8
[M]- 441.22220 206.8
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

patents stripe