PubChemLite - 1-[4-[[1-[(3-hydroxy-6-methyl-2-pyridyl)methyl]-4-methyl-benzimidazol-2-yl]amino]-1-piperidyl]-3-(4-methoxyphenoxy)propan-2-one (C30H35N5O4)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC=C1)N(C(=N2)NC3CCN(CC3)CC(=O)COC4=CC=C(C=C4)OC)CC5=C(C=CC(=N5)C)O

InChI

InChI=1S/C30H35N5O4/c1-20-5-4-6-27-29(20)33-30(35(27)18-26-28(37)12-7-21(2)31-26)32-22-13-15-34(16-14-22)17-23(36)19-39-25-10-8-24(38-3)9-11-25/h4-12,22,37H,13-19H2,1-3H3,(H,32,33)

InChIKey

ASSMCYKXYVPQDJ-UHFFFAOYSA-N

Compound name

1-[4-[[1-[(3-hydroxy-6-methylpyridin-2-yl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]-3-(4-methoxyphenoxy)propan-2-one

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]+	530.27618	230.7
[M+Na]+	552.25812	235.2
[M-H]-	528.26162	237.6
[M+NH4]+	547.30272	231.7
[M+K]+	568.23206	228.1
[M+H-H2O]+	512.26616	216.6
[M+HCOO]-	574.26710	243.0
[M+CH3COO]-	588.28275	235.4
[M+Na-2H]-	550.24357	227.8
[M]+	529.26835	232.6
[M]-	529.26945	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.27618

230.7

[M+Na]+

552.25812

235.2

[M-H]-

528.26162

237.6

[M+NH4]+

547.30272

231.7

[M+K]+

568.23206

228.1

[M+H-H2O]+

512.26616

216.6

[M+HCOO]-

574.26710

243.0

[M+CH3COO]-

588.28275

235.4

[M+Na-2H]-

550.24357

227.8

[M]+

529.26835

232.6

[M]-

529.26945

232.6

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

1-[4-[[1-[(3-hydroxy-6-methyl-2-pyridyl)methyl]-4-methyl-benzimidazol-2-yl]amino]-1-piperidyl]-3-(4-methoxyphenoxy)propan-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe