CID 4735

Pentamidine

Structural Information

Molecular Formula

C₁₉H₂₄N₄O₂

SMILES

C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N

InChI

InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)

InChIKey

XDRYMKDFEDOLFX-UHFFFAOYSA-N

Compound name

4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 2526
References: 41760
Patents: 340.1899 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	341.19718	181.4
[M+Na]+	363.17912	183.9
[M-H]-	339.18262	186.3
[M+NH4]+	358.22372	192.4
[M+K]+	379.15306	179.6
[M+H-H2O]+	323.18716	171.7
[M+HCOO]-	385.18810	205.5
[M+CH3COO]-	399.20375	223.2
[M+Na-2H]-	361.16457	182.6
[M]+	340.18935	178.3
[M]-	340.19045	178.3

Literature stripe

literature stripe

Patent stripe

patents stripe