CID 9808484

Arrhythmias-targeting compound 1

Structural Information

Molecular Formula
C22H32N4O2
SMILES
CC(C)(C)C(=O)CN1CC2CN(CC(C1)O2)CCCNC3=CC=C(C=C3)C#N
InChI
InChI=1S/C22H32N4O2/c1-22(2,3)21(27)16-26-14-19-12-25(13-20(15-26)28-19)10-4-9-24-18-7-5-17(11-23)6-8-18/h5-8,19-20,24H,4,9-10,12-16H2,1-3H3
InChIKey
KZOCHEDMAHPYCK-UHFFFAOYSA-N
Compound name
4-[3-[7-(3,3-dimethyl-2-oxobutyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylamino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

138
Patents

384.25253 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.259806 194.8
[M+Na]+ 407.241748 199.4
[M-H]- 383.245254 195.3
[M+NH4]+ 402.286353 202.1
[M+K]+ 423.215688 193.7
[M+H-H2O]+ 367.249790 178.6
[M+HCOO]- 429.250731 201.6
[M+CH3COO]- 443.266381 233.2
[M+Na-2H]- 405.227196 196.3
[M]+ 384.25198142 187.8
[M]- 384.25307858 187.8
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

patents stripe