CID 11015800

N-butyl-4-[4-[4-(n-butylcarbamimidoyl)phenyl]-1,4-diazepan-1-yl]benzamidine

Structural Information

Molecular Formula
C27H40N6
SMILES
CCCCN=C(C1=CC=C(C=C1)N2CCCN(CC2)C3=CC=C(C=C3)C(=NCCCC)N)N
InChI
InChI=1S/C27H40N6/c1-3-5-16-30-26(28)22-8-12-24(13-9-22)32-18-7-19-33(21-20-32)25-14-10-23(11-15-25)27(29)31-17-6-4-2/h8-15H,3-7,16-21H2,1-2H3,(H2,28,30)(H2,29,31)
InChIKey
QUYQIACDGIMYCS-UHFFFAOYSA-N
Compound name
N'-butyl-4-[4-[4-(N'-butylcarbamimidoyl)phenyl]-1,4-diazepan-1-yl]benzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

448.33145 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.33873 216.6
[M+Na]+ 471.32067 215.6
[M-H]- 447.32417 224.2
[M+NH4]+ 466.36527 221.6
[M+K]+ 487.29461 215.5
[M+H-H2O]+ 431.32871 203.1
[M+HCOO]- 493.32965 234.6
[M+CH3COO]- 507.34530 246.8
[M+Na-2H]- 469.30612 214.0
[M]+ 448.33090 209.1
[M]- 448.33200 209.1
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.