PubChemLite - Cyclopentyl{[2-(5-{6-[(cyclopentylamino)iminomethyl]benzimidazol-2-yl}pyrrol-2-yl)benzimidazol-6-yl]iminomethyl}amine (C30H33N9)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)N=C(C2=CC3=C(C=C2)N=C(N3)C4=CC=C(N4)C5=NC6=C(N5)C=C(C=C6)C(=NC7CCCC7)N)N

InChI

InChI=1S/C30H33N9/c31-27(33-19-5-1-2-6-19)17-9-11-21-25(15-17)38-29(36-21)23-13-14-24(35-23)30-37-22-12-10-18(16-26(22)39-30)28(32)34-20-7-3-4-8-20/h9-16,19-20,35H,1-8H2,(H2,31,33)(H2,32,34)(H,36,38)(H,37,39)

InChIKey

WEBHLHYLDDAZSD-UHFFFAOYSA-N

Compound name

N'-cyclopentyl-2-[5-[6-(N'-cyclopentylcarbamimidoyl)-1H-benzimidazol-2-yl]-1H-pyrrol-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]+	520.29318	197.9
[M+Na]+	542.27512	200.3
[M-H]-	518.27862	211.5
[M+NH4]+	537.31972	205.5
[M+K]+	558.24906	194.6
[M+H-H2O]+	502.28316	189.0
[M+HCOO]-	564.28410	215.7
[M+CH3COO]-	578.29975	204.6
[M+Na-2H]-	540.26057	191.6
[M]+	519.28535	192.9
[M]-	519.28645	192.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.29318

197.9

[M+Na]+

542.27512

200.3

[M-H]-

518.27862

211.5

[M+NH4]+

537.31972

205.5

[M+K]+

558.24906

194.6

[M+H-H2O]+

502.28316

189.0

[M+HCOO]-

564.28410

215.7

[M+CH3COO]-

578.29975

204.6

[M+Na-2H]-

540.26057

191.6

[M]+

519.28535

192.9

[M]-

519.28645

192.9

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}pyrrol-2-yl)benzimidazol-6-yl]iminomethyl}amine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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