CID 466441

Chembl1192971

Structural Information

Molecular Formula
C28H32N4O
SMILES
C1CCC(C1)N=C(C2=CC=C(C=C2)C3=CC(=CO3)C4=CC=C(C=C4)C(=NC5CCCC5)N)N
InChI
InChI=1S/C28H32N4O/c29-27(31-24-5-1-2-6-24)21-13-9-19(10-14-21)23-17-26(33-18-23)20-11-15-22(16-12-20)28(30)32-25-7-3-4-8-25/h9-18,24-25H,1-8H2,(H2,29,31)(H2,30,32)
InChIKey
AUCGYWPCVKUFLI-UHFFFAOYSA-N
Compound name
N'-cyclopentyl-4-[4-[4-(N'-cyclopentylcarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.2576 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.26488 204.5
[M+Na]+ 463.24682 204.2
[M-H]- 439.25032 221.7
[M+NH4]+ 458.29142 215.8
[M+K]+ 479.22076 200.4
[M+H-H2O]+ 423.25486 195.0
[M+HCOO]- 485.25580 228.0
[M+CH3COO]- 499.27145 212.6
[M+Na-2H]- 461.23227 198.4
[M]+ 440.25705 197.7
[M]- 440.25815 197.7
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.