CID 10201696

Balicatib

Structural Information

Molecular Formula
C23H33N5O2
SMILES
CCCN1CCN(CC1)C2=CC=C(C=C2)C(=O)NC3(CCCCC3)C(=O)NCC#N
InChI
InChI=1S/C23H33N5O2/c1-2-14-27-15-17-28(18-16-27)20-8-6-19(7-9-20)21(29)26-23(10-4-3-5-11-23)22(30)25-13-12-24/h6-9H,2-5,10-11,13-18H2,1H3,(H,25,30)(H,26,29)
InChIKey
LLCRBOWRJOUJAE-UHFFFAOYSA-N
Compound name
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-propylpiperazin-1-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

26
References

272
Patents

411.26343 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.27071 199.5
[M+Na]+ 434.25265 201.4
[M-H]- 410.25615 201.8
[M+NH4]+ 429.29725 206.1
[M+K]+ 450.22659 194.7
[M+H-H2O]+ 394.26069 182.0
[M+HCOO]- 456.26163 208.7
[M+CH3COO]- 470.27728 235.7
[M+Na-2H]- 432.23810 198.1
[M]+ 411.26288 186.6
[M]- 411.26398 186.6
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