CID 3066489

110406-57-0

Structural Information

Molecular Formula
C30H31F2N3O
SMILES
C1CC(CCN(C1)CCCC2=CC=C(C=C2)F)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC=C(C=C5)F
InChI
InChI=1S/C30H31F2N3O/c31-24-13-9-22(10-14-24)5-3-18-34-19-4-6-26(17-20-34)35-30(36)28-8-2-1-7-27(28)29(33-35)21-23-11-15-25(32)16-12-23/h1-2,7-16,26H,3-6,17-21H2
InChIKey
OLPZTDGYIIHZMF-UHFFFAOYSA-N
Compound name
4-[(4-fluorophenyl)methyl]-2-[1-[3-(4-fluorophenyl)propyl]azepan-4-yl]phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.24353 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.25081 224.8
[M+Na]+ 510.23275 230.3
[M-H]- 486.23625 231.2
[M+NH4]+ 505.27735 227.9
[M+K]+ 526.20669 224.8
[M+H-H2O]+ 470.24079 209.2
[M+HCOO]- 532.24173 235.1
[M+CH3COO]- 546.25738 229.5
[M+Na-2H]- 508.21820 222.5
[M]+ 487.24298 217.7
[M]- 487.24408 217.7
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.