PubChemLite - Chembl502383 (C36H38N8)

Structural Information

Molecular Formula

SMILES

CC(C)N=C(C1=CC2=C(C=C1)N=C(N2)C3=CC=C(C=C3)CCC4=CC=C(C=C4)C5=NC6=C(N5)C=C(C=C6)C(=NC(C)C)N)N

InChI

InChI=1S/C36H38N8/c1-21(2)39-33(37)27-15-17-29-31(19-27)43-35(41-29)25-11-7-23(8-12-25)5-6-24-9-13-26(14-10-24)36-42-30-18-16-28(20-32(30)44-36)34(38)40-22(3)4/h7-22H,5-6H2,1-4H3,(H2,37,39)(H2,38,40)(H,41,43)(H,42,44)

InChIKey

WBAKRNQLBTYHKM-UHFFFAOYSA-N

Compound name

N'-propan-2-yl-2-[4-[2-[4-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-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]+	583.32924	238.2
[M+Na]+	605.31118	241.9
[M-H]-	581.31468	248.3
[M+NH4]+	600.35578	239.6
[M+K]+	621.28512	233.0
[M+H-H2O]+	565.31922	225.8
[M+HCOO]-	627.32016	255.0
[M+CH3COO]-	641.33581	242.6
[M+Na-2H]-	603.29663	236.0
[M]+	582.32141	238.2
[M]-	582.32251	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.32924

238.2

[M+Na]+

605.31118

241.9

[M-H]-

581.31468

248.3

[M+NH4]+

600.35578

239.6

[M+K]+

621.28512

233.0

[M+H-H2O]+

565.31922

225.8

[M+HCOO]-

627.32016

255.0

[M+CH3COO]-

641.33581

242.6

[M+Na-2H]-

603.29663

236.0

[M]+

582.32141

238.2

[M]-

582.32251

238.2

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

Chembl502383

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe