CID 455402

Chembl7161

Structural Information

Molecular Formula
C22H24N4O2
SMILES
CC(C)C(=O)C1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=CC=CC=C4N3
InChI
InChI=1S/C22H24N4O2/c1-15(2)20(27)17-7-5-9-23-21(17)25-10-12-26(13-11-25)22(28)19-14-16-6-3-4-8-18(16)24-19/h3-9,14-15,24H,10-13H2,1-2H3
InChIKey
ZDXPCHJGWAYLHT-UHFFFAOYSA-N
Compound name
1-[2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]pyridin-3-yl]-2-methylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.1899 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.19718 191.5
[M+Na]+ 399.17912 196.6
[M-H]- 375.18262 195.1
[M+NH4]+ 394.22372 199.1
[M+K]+ 415.15306 190.1
[M+H-H2O]+ 359.18716 180.0
[M+HCOO]- 421.18810 202.8
[M+CH3COO]- 435.20375 198.6
[M+Na-2H]- 397.16457 190.0
[M]+ 376.18935 188.2
[M]- 376.19045 188.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.