CID 3066481

110406-53-6

Structural Information

Molecular Formula
C30H32FN3O
SMILES
CC1=CC=C(C=C1)CCN2CCCC(CC2)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC=C(C=C5)F
InChI
InChI=1S/C30H32FN3O/c1-22-8-10-23(11-9-22)16-19-33-18-4-5-26(17-20-33)34-30(35)28-7-3-2-6-27(28)29(32-34)21-24-12-14-25(31)15-13-24/h2-3,6-15,26H,4-5,16-21H2,1H3
InChIKey
NUPMUXBPKQLXDH-UHFFFAOYSA-N
Compound name
4-[(4-fluorophenyl)methyl]-2-[1-[2-(4-methylphenyl)ethyl]azepan-4-yl]phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.25293 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.26021 223.0
[M+Na]+ 492.24215 228.4
[M-H]- 468.24565 230.7
[M+NH4]+ 487.28675 226.9
[M+K]+ 508.21609 223.4
[M+H-H2O]+ 452.25019 208.3
[M+HCOO]- 514.25113 234.2
[M+CH3COO]- 528.26678 228.2
[M+Na-2H]- 490.22760 221.2
[M]+ 469.25238 216.7
[M]- 469.25348 216.7
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.