CID 3013105

Chembl589023

Structural Information

Molecular Formula

SMILES

CCCCCCN=C(C1=CC=C(C=C1)N2CCN(CC2)C3=CC=C(C=C3)C(=NCCCCCC)N)N

InChI

InChI=1S/C30H46N6/c1-3-5-7-9-19-33-29(31)25-11-15-27(16-12-25)35-21-23-36(24-22-35)28-17-13-26(14-18-28)30(32)34-20-10-8-6-4-2/h11-18H,3-10,19-24H2,1-2H3,(H2,31,33)(H2,32,34)

InChIKey

JUKZZXZIVGSBKH-UHFFFAOYSA-N

Compound name

N'-hexyl-4-[4-[4-(N'-hexylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 2
Patents: 490.3784 Da
Monoisotopic Mass: 6.3
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]+	491.38568	227.5
[M+Na]+	513.36762	225.5
[M-H]-	489.37112	233.0
[M+NH4]+	508.41222	230.8
[M+K]+	529.34156	218.7
[M+H-H2O]+	473.37566	213.5
[M+HCOO]-	535.37660	244.9
[M+CH3COO]-	549.39225	257.7
[M+Na-2H]-	511.35307	223.8
[M]+	490.37785	223.5
[M]-	490.37895	223.5

Literature stripe

Patent stripe