PubChemLite - Chembl101672 (C26H28N6O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3)C(=N)N)OCCCCCOC4=CC=C(C=C4)C(=N)N

InChI

InChI=1S/C26H28N6O2/c27-24(28)17-4-9-20(10-5-17)33-14-2-1-3-15-34-21-11-6-18(7-12-21)26-31-22-13-8-19(25(29)30)16-23(22)32-26/h4-13,16H,1-3,14-15H2,(H3,27,28)(H3,29,30)(H,31,32)

InChIKey

HRVAWGMMOAKYTG-UHFFFAOYSA-N

Compound name

2-[4-[5-(4-carbamimidoylphenoxy)pentoxy]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]+	457.23468	206.0
[M+Na]+	479.21662	209.7
[M-H]-	455.22012	212.1
[M+NH4]+	474.26122	211.7
[M+K]+	495.19056	202.5
[M+H-H2O]+	439.22466	194.7
[M+HCOO]-	501.22560	226.9
[M+CH3COO]-	515.24125	212.5
[M+Na-2H]-	477.20207	207.8
[M]+	456.22685	204.2
[M]-	456.22795	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.23468

206.0

[M+Na]+

479.21662

209.7

[M-H]-

455.22012

212.1

[M+NH4]+

474.26122

211.7

[M+K]+

495.19056

202.5

[M+H-H2O]+

439.22466

194.7

[M+HCOO]-

501.22560

226.9

[M+CH3COO]-

515.24125

212.5

[M+Na-2H]-

477.20207

207.8

[M]+

456.22685

204.2

[M]-

456.22795

204.2

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

Chembl101672

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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