CID 3013104

N-pentyl-4-[4-[4-(n-pentylcarbamimidoyl)phenyl]piperazin-1-yl]benzamidine

Structural Information

Molecular Formula

SMILES

CCCCCN=C(C1=CC=C(C=C1)N2CCN(CC2)C3=CC=C(C=C3)C(=NCCCCC)N)N

InChI

InChI=1S/C28H42N6/c1-3-5-7-17-31-27(29)23-9-13-25(14-10-23)33-19-21-34(22-20-33)26-15-11-24(12-16-26)28(30)32-18-8-6-4-2/h9-16H,3-8,17-22H2,1-2H3,(H2,29,31)(H2,30,32)

InChIKey

JJDUNDKQXPJHGM-UHFFFAOYSA-N

Compound name

N'-pentyl-4-[4-[4-(N'-pentylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 4
Patents: 462.3471 Da
Monoisotopic Mass: 5.2
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]+	463.35438	219.4
[M+Na]+	485.33632	218.4
[M-H]-	461.33982	225.4
[M+NH4]+	480.38092	224.0
[M+K]+	501.31026	212.0
[M+H-H2O]+	445.34436	205.9
[M+HCOO]-	507.34530	237.6
[M+CH3COO]-	521.36095	252.0
[M+Na-2H]-	483.32177	216.8
[M]+	462.34655	214.9
[M]-	462.34765	214.9

Literature stripe

Patent stripe