PubChemLite - 1-(3-fluorophenoxy)-3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridyl)methyl]-4-methyl-benzimidazol-2-yl]amino]-1-piperidyl]propan-2-one (C29H32FN5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H32FN5O3/c1-19-5-3-8-26-28(19)33-29(35(26)17-25-27(37)10-9-20(2)31-25)32-22-11-13-34(14-12-22)16-23(36)18-38-24-7-4-6-21(30)15-24/h3-10,15,22,37H,11-14,16-18H2,1-2H3,(H,32,33)

InChIKey

ZPILMPNCPMXUPQ-UHFFFAOYSA-N

Compound name

1-(3-fluorophenoxy)-3-[4-[[1-[(3-hydroxy-6-methylpyridin-2-yl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]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]+	518.25618	227.7
[M+Na]+	540.23812	233.2
[M-H]-	516.24162	233.5
[M+NH4]+	535.28272	229.3
[M+K]+	556.21206	224.8
[M+H-H2O]+	500.24616	213.0
[M+HCOO]-	562.24710	239.2
[M+CH3COO]-	576.26275	232.5
[M+Na-2H]-	538.22357	224.4
[M]+	517.24835	227.2
[M]-	517.24945	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.25618

227.7

[M+Na]+

540.23812

233.2

[M-H]-

516.24162

233.5

[M+NH4]+

535.28272

229.3

[M+K]+

556.21206

224.8

[M+H-H2O]+

500.24616

213.0

[M+HCOO]-

562.24710

239.2

[M+CH3COO]-

576.26275

232.5

[M+Na-2H]-

538.22357

224.4

[M]+

517.24835

227.2

[M]-

517.24945

227.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe