PubChemLite - 1-methyl-2,5-bis(5-amidino-2-benzimidazolyl)pyrrole (C21H19N9)

Structural Information

Molecular Formula

SMILES

CN1C(=CC=C1C2=NC3=C(N2)C=C(C=C3)C(=N)N)C4=NC5=C(N4)C=C(C=C5)C(=N)N

InChI

InChI=1S/C21H19N9/c1-30-16(20-26-12-4-2-10(18(22)23)8-14(12)28-20)6-7-17(30)21-27-13-5-3-11(19(24)25)9-15(13)29-21/h2-9H,1H3,(H3,22,23)(H3,24,25)(H,26,28)(H,27,29)

InChIKey

PPEAWZGDLMQITP-UHFFFAOYSA-N

Compound name

2-[5-(6-carbamimidoyl-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]+	398.18361	187.1
[M+Na]+	420.16555	196.5
[M-H]-	396.16905	193.7
[M+NH4]+	415.21015	196.5
[M+K]+	436.13949	188.4
[M+H-H2O]+	380.17359	178.4
[M+HCOO]-	442.17453	207.2
[M+CH3COO]-	456.19018	196.0
[M+Na-2H]-	418.15100	188.1
[M]+	397.17578	185.0
[M]-	397.17688	185.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.18361

187.1

[M+Na]+

420.16555

196.5

[M-H]-

396.16905

193.7

[M+NH4]+

415.21015

196.5

[M+K]+

436.13949

188.4

[M+H-H2O]+

380.17359

178.4

[M+HCOO]-

442.17453

207.2

[M+CH3COO]-

456.19018

196.0

[M+Na-2H]-

418.15100

188.1

[M]+

397.17578

185.0

[M]-

397.17688

185.0

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

1-methyl-2,5-bis(5-amidino-2-benzimidazolyl)pyrrole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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