CID 3066446

110406-34-3

Structural Information

Molecular Formula
C28H27F2N3O
SMILES
C1CC(CCN(C1)CC2=CC=C(C=C2)F)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC=C(C=C5)F
InChI
InChI=1S/C28H27F2N3O/c29-22-11-7-20(8-12-22)18-27-25-5-1-2-6-26(25)28(34)33(31-27)24-4-3-16-32(17-15-24)19-21-9-13-23(30)14-10-21/h1-2,5-14,24H,3-4,15-19H2
InChIKey
GVYXXQQFEOWOSR-UHFFFAOYSA-N
Compound name
4-[(4-fluorophenyl)methyl]-2-[1-[(4-fluorophenyl)methyl]azepan-4-yl]phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.21222 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.21950 216.6
[M+Na]+ 482.20144 223.0
[M-H]- 458.20494 223.5
[M+NH4]+ 477.24604 220.9
[M+K]+ 498.17538 217.9
[M+H-H2O]+ 442.20948 201.5
[M+HCOO]- 504.21042 227.6
[M+CH3COO]- 518.22607 222.2
[M+Na-2H]- 480.18689 215.3
[M]+ 459.21167 209.0
[M]- 459.21277 209.0
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

No patent data available for this compound.