108612-64-2 (C25H28N6O2)

Structural Information

Molecular Formula

SMILES

CN(C1CCN(CC1)C2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)OC)C5=NC=CC(=O)N5

InChI

InChI=1S/C25H28N6O2/c1-29(24-26-14-11-23(32)28-24)19-12-15-30(16-13-19)25-27-21-5-3-4-6-22(21)31(25)17-18-7-9-20(33-2)10-8-18/h3-11,14,19H,12-13,15-17H2,1-2H3,(H,26,28,32)

InChIKey

GRJCTGFXJHCMEN-UHFFFAOYSA-N

Compound name

2-[[1-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-1H-pyrimidin-6-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]+	445.234676	208.2
[M+Na]+	467.216618	214.5
[M-H]-	443.220124	215.2
[M+NH4]+	462.261223	211.8
[M+K]+	483.190558	206.6
[M+H-H2O]+	427.224660	193.8
[M+HCOO]-	489.225601	222.1
[M+CH3COO]-	503.241251	214.7
[M+Na-2H]-	465.202066	209.1
[M]+	444.22685142	207.2
[M]-	444.22794858	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.234676

208.2

[M+Na]+

467.216618

214.5

[M-H]-

443.220124

215.2

[M+NH4]+

462.261223

211.8

[M+K]+

483.190558

206.6

[M+H-H2O]+

427.224660

193.8

[M+HCOO]-

489.225601

222.1

[M+CH3COO]-

503.241251

214.7

[M+Na-2H]-

465.202066

209.1

[M]+

444.22685142

207.2

[M]-

444.22794858

207.2

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

108612-64-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe