PubChemLite - Cyclopentyl{[2-(5-{6-[(cyclopentylamino)iminomethyl]benzimidazol-2-yl}-1-methylpyrrol-2-yl)benzimidazol-6-yl]iminomethyl}amine (C31H35N9)

Structural Information

Molecular Formula

SMILES

CN1C(=CC=C1C2=NC3=C(N2)C=C(C=C3)C(=NC4CCCC4)N)C5=NC6=C(N5)C=C(C=C6)C(=NC7CCCC7)N

InChI

InChI=1S/C31H35N9/c1-40-26(30-36-22-12-10-18(16-24(22)38-30)28(32)34-20-6-2-3-7-20)14-15-27(40)31-37-23-13-11-19(17-25(23)39-31)29(33)35-21-8-4-5-9-21/h10-17,20-21H,2-9H2,1H3,(H2,32,34)(H2,33,35)(H,36,38)(H,37,39)

InChIKey

FGMIVDMEQDUQPD-UHFFFAOYSA-N

Compound name

N'-cyclopentyl-2-[5-[6-(N'-cyclopentylcarbamimidoyl)-1H-benzimidazol-2-yl]-1-methylpyrrol-2-yl]-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]+	534.30878	206.2
[M+Na]+	556.29072	209.3
[M-H]-	532.29422	221.0
[M+NH4]+	551.33532	214.1
[M+K]+	572.26466	203.8
[M+H-H2O]+	516.29876	197.1
[M+HCOO]-	578.29970	224.9
[M+CH3COO]-	592.31535	213.2
[M+Na-2H]-	554.27617	198.6
[M]+	533.30095	203.3
[M]-	533.30205	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.30878

206.2

[M+Na]+

556.29072

209.3

[M-H]-

532.29422

221.0

[M+NH4]+

551.33532

214.1

[M+K]+

572.26466

203.8

[M+H-H2O]+

516.29876

197.1

[M+HCOO]-

578.29970

224.9

[M+CH3COO]-

592.31535

213.2

[M+Na-2H]-

554.27617

198.6

[M]+

533.30095

203.3

[M]-

533.30205

203.3

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

Cyclopentyl{[2-(5-{6-[(cyclopentylamino)iminomethyl]benzimidazol-2-yl}-1-methylpyrrol-2-yl)benzimidazol-6-yl]iminomethyl}amine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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