PubChemLite - [4-(6-{[(1h-imidazol-2-ylmethyl)-(1-methyl-1h-imidazol-2-ylmethyl)-amino]-methyl}-1-propyl-1h-benzimidazol-2-yl)-butyl]-dipropylamine (C30H47N8)

Structural Information

Molecular Formula

SMILES

CCC[N+]1=C(NC2=C1C=C(C=C2)CN(CC3=NC=CN3)CC4=NC=CN4C)CCCCN(CCC)CCC

InChI

InChI=1S/C30H46N8/c1-5-16-36(17-6-2)19-9-8-10-29-34-26-12-11-25(21-27(26)38(29)18-7-3)22-37(23-28-31-13-14-32-28)24-30-33-15-20-35(30)4/h11-15,20-21H,5-10,16-19,22-24H2,1-4H3,(H,31,32)/p+1

InChIKey

SDOFLLCBUOSZJC-UHFFFAOYSA-O

Compound name

4-[5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-3-propyl-1H-benzimidazol-3-ium-2-yl]-N,N-dipropylbutan-1-amine

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]+	520.39968	229.6
[M+Na]+	542.38162	233.2
[M-H]-	518.38512	234.2
[M+NH4]+	537.42622	233.4
[M+K]+	558.35556	220.8
[M+H-H2O]+	502.38966	218.9
[M+HCOO]-	564.39060	246.5
[M+CH3COO]-	578.40625	246.1
[M+Na-2H]-	540.36707	227.9
[M]+	519.39185	236.1
[M]-	519.39295	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.39968

229.6

[M+Na]+

542.38162

233.2

[M-H]-

518.38512

234.2

[M+NH4]+

537.42622

233.4

[M+K]+

558.35556

220.8

[M+H-H2O]+

502.38966

218.9

[M+HCOO]-

564.39060

246.5

[M+CH3COO]-

578.40625

246.1

[M+Na-2H]-

540.36707

227.9

[M]+

519.39185

236.1

[M]-

519.39295

236.1

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

[4-(6-{[(1h-imidazol-2-ylmethyl)-(1-methyl-1h-imidazol-2-ylmethyl)-amino]-methyl}-1-propyl-1h-benzimidazol-2-yl)-butyl]-dipropylamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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