CID 3066485

110406-55-8

Structural Information

Molecular Formula
C32H36FN3O4
SMILES
COC1=CC(=CC(=C1OC)OC)CCN2CCCC(CC2)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC=C(C=C5)F
InChI
InChI=1S/C32H36FN3O4/c1-38-29-20-23(21-30(39-2)31(29)40-3)14-17-35-16-6-7-25(15-18-35)36-32(37)27-9-5-4-8-26(27)28(34-36)19-22-10-12-24(33)13-11-22/h4-5,8-13,20-21,25H,6-7,14-19H2,1-3H3
InChIKey
YZJAXQWTCYOMSR-UHFFFAOYSA-N
Compound name
4-[(4-fluorophenyl)methyl]-2-[1-[2-(3,4,5-trimethoxyphenyl)ethyl]azepan-4-yl]phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.269 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.27628 242.2
[M+Na]+ 568.25822 255.5
[M+NH4]+ 563.30282 246.1
[M+K]+ 584.23216 246.9
[M-H]- 544.26172 247.2
[M+Na-2H]- 566.24367 248.1
[M]+ 545.26845 245.6
[M]- 545.26955 245.6
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.