PubChemLite - 1,5-pentanediamine, 3-(2-aminoethyl)-n-[[4-[[5,6-dichloro-2-(4-piperidinyl)-1h-benzimidazol-1-yl]methyl]phenyl]methyl]- (C27H38Cl2N6)

Structural Information

Molecular Formula

SMILES

C1CNCCC1C2=NC3=CC(=C(C=C3N2CC4=CC=C(C=C4)CNCCC(CCN)CCN)Cl)Cl

InChI

InChI=1S/C27H38Cl2N6/c28-23-15-25-26(16-24(23)29)35(27(34-25)22-8-13-32-14-9-22)18-21-3-1-20(2-4-21)17-33-12-7-19(5-10-30)6-11-31/h1-4,15-16,19,22,32-33H,5-14,17-18,30-31H2

InChIKey

UUWHTOKBQGTSEZ-UHFFFAOYSA-N

Compound name

3-(2-aminoethyl)-N'-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]pentane-1,5-diamine

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]+	517.26078	224.7
[M+Na]+	539.24272	228.2
[M-H]-	515.24622	226.9
[M+NH4]+	534.28732	229.0
[M+K]+	555.21666	217.7
[M+H-H2O]+	499.25076	213.2
[M+HCOO]-	561.25170	229.4
[M+CH3COO]-	575.26735	228.3
[M+Na-2H]-	537.22817	220.8
[M]+	516.25295	223.6
[M]-	516.25405	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.26078

224.7

[M+Na]+

539.24272

228.2

[M-H]-

515.24622

226.9

[M+NH4]+

534.28732

229.0

[M+K]+

555.21666

217.7

[M+H-H2O]+

499.25076

213.2

[M+HCOO]-

561.25170

229.4

[M+CH3COO]-

575.26735

228.3

[M+Na-2H]-

537.22817

220.8

[M]+

516.25295

223.6

[M]-

516.25405

223.6

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

1,5-pentanediamine, 3-(2-aminoethyl)-n-[[4-[[5,6-dichloro-2-(4-piperidinyl)-1h-benzimidazol-1-yl]methyl]phenyl]methyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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