PubChemLite - Chembl535314 (C36H58N6)

Structural Information

Molecular Formula

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

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]+	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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Chembl535314

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe