PubChemLite - Schembl9027676 (C29H36N8)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N=C(C2=CC3=C(C=C2)N=C(N3)CC4=NC5=C(N4)C=C(C=C5)C(=NC6CCCCC6)N)N

InChI

InChI=1S/C29H36N8/c30-28(32-20-7-3-1-4-8-20)18-11-13-22-24(15-18)36-26(34-22)17-27-35-23-14-12-19(16-25(23)37-27)29(31)33-21-9-5-2-6-10-21/h11-16,20-21H,1-10,17H2,(H2,30,32)(H2,31,33)(H,34,36)(H,35,37)

InChIKey

MBQXIQATRXKDFT-UHFFFAOYSA-N

Compound name

N'-cyclohexyl-2-[[6-(N'-cyclohexylcarbamimidoyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide

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]+	497.31358	206.4
[M+Na]+	519.29552	207.2
[M-H]-	495.29902	214.1
[M+NH4]+	514.34012	210.7
[M+K]+	535.26946	198.7
[M+H-H2O]+	479.30356	193.8
[M+HCOO]-	541.30450	219.8
[M+CH3COO]-	555.32015	210.8
[M+Na-2H]-	517.28097	205.4
[M]+	496.30575	196.6
[M]-	496.30685	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.31358

206.4

[M+Na]+

519.29552

207.2

[M-H]-

495.29902

214.1

[M+NH4]+

514.34012

210.7

[M+K]+

535.26946

198.7

[M+H-H2O]+

479.30356

193.8

[M+HCOO]-

541.30450

219.8

[M+CH3COO]-

555.32015

210.8

[M+Na-2H]-

517.28097

205.4

[M]+

496.30575

196.6

[M]-

496.30685

196.6

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

Schembl9027676

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe