CID 16073709

4-[4-[4-[(e)-n,n'-bis(1,4,5,6-tetrahydropyrimidin-2-yl)carbamimidoyl]phenyl]-1,4-diazepan-1-yl]-n,n'-bis(1,4,5,6-tetrahydropyrimidin-2-yl)benzamidine

Structural Information

Molecular Formula
C35H48N14
SMILES
C1CNC(=NC1)N/C(=N/C2=NCCCN2)/C3=CC=C(C=C3)N4CCCN(CC4)C5=CC=C(C=C5)/C(=N/C6=NCCCN6)/NC7=NCCCN7
InChI
InChI=1S/C35H48N14/c1-14-36-32(37-15-1)44-30(45-33-38-16-2-17-39-33)26-6-10-28(11-7-26)48-22-5-23-49(25-24-48)29-12-8-27(9-13-29)31(46-34-40-18-3-19-41-34)47-35-42-20-4-21-43-35/h6-13H,1-5,14-25H2,(H3,36,37,38,39,44,45)(H3,40,41,42,43,46,47)
InChIKey
YENBQRMKUNZZQM-UHFFFAOYSA-N
Compound name
4-[4-[4-[(Z)-N,N'-bis(1,4,5,6-tetrahydropyrimidin-2-yl)carbamimidoyl]phenyl]-1,4-diazepan-1-yl]-N,N'-bis(1,4,5,6-tetrahydropyrimidin-2-yl)benzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.41864 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.42592 244.2
[M+Na]+ 687.40786 238.8
[M-H]- 663.41136 247.5
[M+NH4]+ 682.45246 228.3
[M+K]+ 703.38180 231.3
[M+H-H2O]+ 647.41590 221.6
[M+HCOO]- 709.41684 240.1
[M+CH3COO]- 723.43249 239.0
[M+Na-2H]- 685.39331 245.1
[M]+ 664.41809 221.1
[M]- 664.41919 221.1
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.