CID 488257

N-isobutyl-4-[4-[4-(n-isobutylcarbamimidoyl)phenyl]-1,4-diazepan-1-yl]benzamidine

Structural Information

Molecular Formula
C27H40N6
SMILES
CC(C)CN=C(C1=CC=C(C=C1)N2CCCN(CC2)C3=CC=C(C=C3)C(=NCC(C)C)N)N
InChI
InChI=1S/C27H40N6/c1-20(2)18-30-26(28)22-6-10-24(11-7-22)32-14-5-15-33(17-16-32)25-12-8-23(9-13-25)27(29)31-19-21(3)4/h6-13,20-21H,5,14-19H2,1-4H3,(H2,28,30)(H2,29,31)
InChIKey
UOIFXPUPRBPOGM-UHFFFAOYSA-N
Compound name
N'-(2-methylpropyl)-4-[4-[4-[N'-(2-methylpropyl)carbamimidoyl]phenyl]-1,4-diazepan-1-yl]benzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

448.33145 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.33873 216.0
[M+Na]+ 471.32067 214.6
[M-H]- 447.32417 224.0
[M+NH4]+ 466.36527 221.0
[M+K]+ 487.29461 216.0
[M+H-H2O]+ 431.32871 203.2
[M+HCOO]- 493.32965 232.4
[M+CH3COO]- 507.34530 248.5
[M+Na-2H]- 469.30612 211.5
[M]+ 448.33090 207.7
[M]- 448.33200 207.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.