PubChemLite - Chembl534520 (C30H42N6)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N=C(C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)C(=NC5CCCCC5)N)N

InChI

InChI=1S/C30H42N6/c31-29(33-25-7-3-1-4-8-25)23-11-15-27(16-12-23)35-19-21-36(22-20-35)28-17-13-24(14-18-28)30(32)34-26-9-5-2-6-10-26/h11-18,25-26H,1-10,19-22H2,(H2,31,33)(H2,32,34)

InChIKey

JYIPIRKUSSJPNB-UHFFFAOYSA-N

Compound name

N'-cyclohexyl-4-[4-[4-(N'-cyclohexylcarbamimidoyl)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]+	487.35438	216.2
[M+Na]+	509.33632	210.7
[M-H]-	485.33982	225.7
[M+NH4]+	504.38092	217.7
[M+K]+	525.31026	204.1
[M+H-H2O]+	469.34436	200.9
[M+HCOO]-	531.34530	227.3
[M+CH3COO]-	545.36095	218.3
[M+Na-2H]-	507.32177	212.1
[M]+	486.34655	198.8
[M]-	486.34765	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.35438

216.2

[M+Na]+

509.33632

210.7

[M-H]-

485.33982

225.7

[M+NH4]+

504.38092

217.7

[M+K]+

525.31026

204.1

[M+H-H2O]+

469.34436

200.9

[M+HCOO]-

531.34530

227.3

[M+CH3COO]-

545.36095

218.3

[M+Na-2H]-

507.32177

212.1

[M]+

486.34655

198.8

[M]-

486.34765

198.8

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

Chembl534520

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe