CID 489465

1-[5-benzyloxyindolyl-2-carbonyl]-4-[4-(1,1-dimethylethylamino)-3-pyridazinyl]piperazine

Structural Information

Molecular Formula
C28H32N6O2
SMILES
CC(C)(C)NC1=C(N=NC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C28H32N6O2/c1-28(2,3)31-24-11-12-29-32-26(24)33-13-15-34(16-14-33)27(35)25-18-21-17-22(9-10-23(21)30-25)36-19-20-7-5-4-6-8-20/h4-12,17-18,30H,13-16,19H2,1-3H3,(H,29,31)
InChIKey
QNHVQIGIPHEUBD-UHFFFAOYSA-N
Compound name
[4-[4-(tert-butylamino)pyridazin-3-yl]piperazin-1-yl]-(5-phenylmethoxy-1H-indol-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.25867 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.26595 219.7
[M+Na]+ 507.24789 223.7
[M-H]- 483.25139 225.0
[M+NH4]+ 502.29249 220.9
[M+K]+ 523.22183 215.4
[M+H-H2O]+ 467.25593 205.8
[M+HCOO]- 529.25687 229.6
[M+CH3COO]- 543.27252 224.2
[M+Na-2H]- 505.23334 220.9
[M]+ 484.25812 216.9
[M]- 484.25922 216.9
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.