PubChemLite - Schembl12348336 (C24H18N8O)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C1C3=NC4=C(N3)C=C(C=C4)C(=N)N)C=C(O2)C5=NC6=C(N5)C=C(C=C6)C(=N)N

InChI

InChI=1S/C24H18N8O/c25-21(26)11-1-4-15-17(8-11)31-23(29-15)13-3-6-19-14(7-13)10-20(33-19)24-30-16-5-2-12(22(27)28)9-18(16)32-24/h1-10H,(H3,25,26)(H3,27,28)(H,29,31)(H,30,32)

InChIKey

UXFLTTONOBPOKC-UHFFFAOYSA-N

Compound name

2-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1-benzofuran-5-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]+	435.16765	192.1
[M+Na]+	457.14959	202.1
[M-H]-	433.15309	201.5
[M+NH4]+	452.19419	200.7
[M+K]+	473.12353	194.9
[M+H-H2O]+	417.15763	184.2
[M+HCOO]-	479.15857	212.5
[M+CH3COO]-	493.17422	201.3
[M+Na-2H]-	455.13504	195.3
[M]+	434.15982	192.8
[M]-	434.16092	192.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.16765

192.1

[M+Na]+

457.14959

202.1

[M-H]-

433.15309

201.5

[M+NH4]+

452.19419

200.7

[M+K]+

473.12353

194.9

[M+H-H2O]+

417.15763

184.2

[M+HCOO]-

479.15857

212.5

[M+CH3COO]-

493.17422

201.3

[M+Na-2H]-

455.13504

195.3

[M]+

434.15982

192.8

[M]-

434.16092

192.8

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

Schembl12348336

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe