CID 3013116

Chembl535314

Structural Information

Molecular Formula
C36H58N6
SMILES
CCCCCCCCCN=C(C1=CC=C(C=C1)N2CCN(CC2)C3=CC=C(C=C3)C(=NCCCCCCCCC)N)N
InChI
InChI=1S/C36H58N6/c1-3-5-7-9-11-13-15-25-39-35(37)31-17-21-33(22-18-31)41-27-29-42(30-28-41)34-23-19-32(20-24-34)36(38)40-26-16-14-12-10-8-6-4-2/h17-24H,3-16,25-30H2,1-2H3,(H2,37,39)(H2,38,40)
InChIKey
XMOCITAFYKPBNZ-UHFFFAOYSA-N
Compound name
N'-nonyl-4-[4-[4-(N'-nonylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

574.4723 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.47958 251.0
[M+Na]+ 597.46152 246.2
[M-H]- 573.46502 255.1
[M+NH4]+ 592.50612 250.7
[M+K]+ 613.43546 238.3
[M+H-H2O]+ 557.46956 235.8
[M+HCOO]- 619.47050 266.2
[M+CH3COO]- 633.48615 274.8
[M+Na-2H]- 595.44697 244.5
[M]+ 574.47175 248.9
[M]- 574.47285 248.9
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.