PubChemLite - 2,2'-thiene-2,5-diylbis(n-isopropyl-1h-benzimidazole-6-carboximidamide) (C26H28N8S)

Structural Information

Molecular Formula

SMILES

CC(C)N=C(C1=CC2=C(C=C1)N=C(N2)C3=CC=C(S3)C4=NC5=C(N4)C=C(C=C5)C(=NC(C)C)N)N

InChI

InChI=1S/C26H28N8S/c1-13(2)29-23(27)15-5-7-17-19(11-15)33-25(31-17)21-9-10-22(35-21)26-32-18-8-6-16(12-20(18)34-26)24(28)30-14(3)4/h5-14H,1-4H3,(H2,27,29)(H2,28,30)(H,31,33)(H,32,34)

InChIKey

ZJJCTIXBQGBYOI-UHFFFAOYSA-N

Compound name

N'-propan-2-yl-2-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-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]+	485.22304	211.8
[M+Na]+	507.20498	219.3
[M-H]-	483.20848	221.0
[M+NH4]+	502.24958	221.1
[M+K]+	523.17892	213.0
[M+H-H2O]+	467.21302	204.1
[M+HCOO]-	529.21396	228.0
[M+CH3COO]-	543.22961	219.7
[M+Na-2H]-	505.19043	208.8
[M]+	484.21521	215.2
[M]-	484.21631	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.22304

211.8

[M+Na]+

507.20498

219.3

[M-H]-

483.20848

221.0

[M+NH4]+

502.24958

221.1

[M+K]+

523.17892

213.0

[M+H-H2O]+

467.21302

204.1

[M+HCOO]-

529.21396

228.0

[M+CH3COO]-

543.22961

219.7

[M+Na-2H]-

505.19043

208.8

[M]+

484.21521

215.2

[M]-

484.21631

215.2

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

2,2'-thiene-2,5-diylbis(n-isopropyl-1h-benzimidazole-6-carboximidamide)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe