PubChemLite - Chembl534529 (C32H46N6)

Structural Information

Molecular Formula

SMILES

C1CCCC(CC1)N=C(C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)C(=NC5CCCCCC5)N)N

InChI

InChI=1S/C32H46N6/c33-31(35-27-9-5-1-2-6-10-27)25-13-17-29(18-14-25)37-21-23-38(24-22-37)30-19-15-26(16-20-30)32(34)36-28-11-7-3-4-8-12-28/h13-20,27-28H,1-12,21-24H2,(H2,33,35)(H2,34,36)

InChIKey

QCOHJGAAZRKKHV-UHFFFAOYSA-N

Compound name

N'-cycloheptyl-4-[4-[4-(N'-cycloheptylcarbamimidoyl)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]+	515.38568	233.2
[M+Na]+	537.36762	230.6
[M-H]-	513.37112	244.3
[M+NH4]+	532.41222	234.7
[M+K]+	553.34156	230.9
[M+H-H2O]+	497.37566	220.3
[M+HCOO]-	559.37660	242.9
[M+CH3COO]-	573.39225	234.5
[M+Na-2H]-	535.35307	227.1
[M]+	514.37785	215.9
[M]-	514.37895	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.38568

233.2

[M+Na]+

537.36762

230.6

[M-H]-

513.37112

244.3

[M+NH4]+

532.41222

234.7

[M+K]+

553.34156

230.9

[M+H-H2O]+

497.37566

220.3

[M+HCOO]-

559.37660

242.9

[M+CH3COO]-

573.39225

234.5

[M+Na-2H]-

535.35307

227.1

[M]+

514.37785

215.9

[M]-

514.37895

215.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl534529

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe