CID 3013112

Chembl534421

Structural Information

Molecular Formula
C32H34N6
SMILES
C1CN(CCN1C2=CC=C(C=C2)C(=NCC3=CC=CC=C3)N)C4=CC=C(C=C4)C(=NCC5=CC=CC=C5)N
InChI
InChI=1S/C32H34N6/c33-31(35-23-25-7-3-1-4-8-25)27-11-15-29(16-12-27)37-19-21-38(22-20-37)30-17-13-28(14-18-30)32(34)36-24-26-9-5-2-6-10-26/h1-18H,19-24H2,(H2,33,35)(H2,34,36)
InChIKey
TZWLGVNCPJMFDM-UHFFFAOYSA-N
Compound name
N'-benzyl-4-[4-[4-(N'-benzylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

502.2845 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.29178 221.5
[M+Na]+ 525.27372 220.9
[M-H]- 501.27722 233.1
[M+NH4]+ 520.31832 222.7
[M+K]+ 541.24766 212.7
[M+H-H2O]+ 485.28176 205.9
[M+HCOO]- 547.28270 240.0
[M+CH3COO]- 561.29835 225.7
[M+Na-2H]- 523.25917 222.4
[M]+ 502.28395 212.8
[M]- 502.28505 212.8
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.