PubChemLite - Schembl3866701 (C25H35BrN6O)

Structural Information

Molecular Formula

SMILES

CCOC(C1=NC(=CC=C1)Br)N2C3=CC=CC=C3N=C2NC4CCN(CC4)CC(C(C)C)N

InChI

InChI=1S/C25H35BrN6O/c1-4-33-24(21-9-7-11-23(26)29-21)32-22-10-6-5-8-20(22)30-25(32)28-18-12-14-31(15-13-18)16-19(27)17(2)3/h5-11,17-19,24H,4,12-16,27H2,1-3H3,(H,28,30)

InChIKey

QVLDNVLATJROOF-UHFFFAOYSA-N

Compound name

N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[(6-bromopyridin-2-yl)-ethoxymethyl]benzimidazol-2-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]+	515.21285	216.0
[M+Na]+	537.19479	220.9
[M-H]-	513.19829	222.4
[M+NH4]+	532.23939	222.5
[M+K]+	553.16873	208.0
[M+H-H2O]+	497.20283	210.4
[M+HCOO]-	559.20377	226.9
[M+CH3COO]-	573.21942	222.8
[M+Na-2H]-	535.18024	214.6
[M]+	514.20502	232.3
[M]-	514.20612	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.21285

216.0

[M+Na]+

537.19479

220.9

[M-H]-

513.19829

222.4

[M+NH4]+

532.23939

222.5

[M+K]+

553.16873

208.0

[M+H-H2O]+

497.20283

210.4

[M+HCOO]-

559.20377

226.9

[M+CH3COO]-

573.21942

222.8

[M+Na-2H]-

535.18024

214.6

[M]+

514.20502

232.3

[M]-

514.20612

232.3

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

Schembl3866701

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe