PubChemLite - 6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3h-benzimidazol-5-yl]-1h-benzimidazole (C28H26N8)

Structural Information

Molecular Formula

SMILES

C1CNC(=NC1)C2=CC=C(C=C2)C3=NC4=C(N3)C=C(C=C4)C5=NC6=C(N5)C=C(C=C6)C7=NCCCN7

InChI

InChI=1S/C28H26N8/c1-11-29-25(30-12-1)17-3-5-18(6-4-17)27-33-21-10-8-20(16-24(21)35-27)28-34-22-9-7-19(15-23(22)36-28)26-31-13-2-14-32-26/h3-10,15-16H,1-2,11-14H2,(H,29,30)(H,31,32)(H,33,35)(H,34,36)

InChIKey

DTKVIXWXQZGEDZ-UHFFFAOYSA-N

Compound name

6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole

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]+	475.23534	207.3
[M+Na]+	497.21728	214.1
[M-H]-	473.22078	210.7
[M+NH4]+	492.26188	206.1
[M+K]+	513.19122	200.3
[M+H-H2O]+	457.22532	193.0
[M+HCOO]-	519.22626	211.8
[M+CH3COO]-	533.24191	210.7
[M+Na-2H]-	495.20273	206.6
[M]+	474.22751	199.1
[M]-	474.22861	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.23534

207.3

[M+Na]+

497.21728

214.1

[M-H]-

473.22078

210.7

[M+NH4]+

492.26188

206.1

[M+K]+

513.19122

200.3

[M+H-H2O]+

457.22532

193.0

[M+HCOO]-

519.22626

211.8

[M+CH3COO]-

533.24191

210.7

[M+Na-2H]-

495.20273

206.6

[M]+

474.22751

199.1

[M]-

474.22861

199.1

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

6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3h-benzimidazol-5-yl]-1h-benzimidazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe