CID 3013109

Chembl581341

Structural Information

Molecular Formula
C26H34N6
SMILES
C1CC(C1)N=C(C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)C(=NC5CCC5)N)N
InChI
InChI=1S/C26H34N6/c27-25(29-21-3-1-4-21)19-7-11-23(12-8-19)31-15-17-32(18-16-31)24-13-9-20(10-14-24)26(28)30-22-5-2-6-22/h7-14,21-22H,1-6,15-18H2,(H2,27,29)(H2,28,30)
InChIKey
DRYKAZJSIVXZPR-UHFFFAOYSA-N
Compound name
N'-cyclobutyl-4-[4-[4-(N'-cyclobutylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

430.2845 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.29178 204.3
[M+Na]+ 453.27372 200.3
[M-H]- 429.27722 213.4
[M+NH4]+ 448.31832 196.9
[M+K]+ 469.24766 202.6
[M+H-H2O]+ 413.28176 178.6
[M+HCOO]- 475.28270 217.4
[M+CH3COO]- 489.29835 247.6
[M+Na-2H]- 451.25917 200.5
[M]+ 430.28395 209.7
[M]- 430.28505 209.7
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