PubChemLite - 2-[[2-[[1-[2-(3,6-dihydro-2h-pyridin-1-yl)ethyl]-4-piperidyl]amino]-4-methyl-benzimidazol-1-yl]methyl]-6-methyl-pyridin-3-ol (C27H36N6O)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC=C1)N(C(=N2)NC3CCN(CC3)CCN4CCC=CC4)CC5=C(C=CC(=N5)C)O

InChI

InChI=1S/C27H36N6O/c1-20-7-6-8-24-26(20)30-27(33(24)19-23-25(34)10-9-21(2)28-23)29-22-11-15-32(16-12-22)18-17-31-13-4-3-5-14-31/h3-4,6-10,22,34H,5,11-19H2,1-2H3,(H,29,30)

InChIKey

WEYOZWXSGBLRIW-UHFFFAOYSA-N

Compound name

2-[[2-[[1-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]piperidin-4-yl]amino]-4-methylbenzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

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]+	461.30235	217.3
[M+Na]+	483.28429	221.6
[M-H]-	459.28779	222.0
[M+NH4]+	478.32889	220.0
[M+K]+	499.25823	212.2
[M+H-H2O]+	443.29233	202.7
[M+HCOO]-	505.29327	227.0
[M+CH3COO]-	519.30892	221.8
[M+Na-2H]-	481.26974	214.8
[M]+	460.29452	212.9
[M]-	460.29562	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.30235

217.3

[M+Na]+

483.28429

221.6

[M-H]-

459.28779

222.0

[M+NH4]+

478.32889

220.0

[M+K]+

499.25823

212.2

[M+H-H2O]+

443.29233

202.7

[M+HCOO]-

505.29327

227.0

[M+CH3COO]-

519.30892

221.8

[M+Na-2H]-

481.26974

214.8

[M]+

460.29452

212.9

[M]-

460.29562

212.9

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

2-[[2-[[1-[2-(3,6-dihydro-2h-pyridin-1-yl)ethyl]-4-piperidyl]amino]-4-methyl-benzimidazol-1-yl]methyl]-6-methyl-pyridin-3-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe