PubChemLite - [4-[4-[(4-bromophenyl)-(2-pyridyloxy)methyl]-1-piperidyl]-4-methyl-1-piperidyl]-(4,6-dimethylpyrimidin-5-yl)methanone (C30H36BrN5O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NC=N1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)C(C4=CC=C(C=C4)Br)OC5=CC=CC=N5

InChI

InChI=1S/C30H36BrN5O2/c1-21-27(22(2)34-20-33-21)29(37)35-18-13-30(3,14-19-35)36-16-11-24(12-17-36)28(23-7-9-25(31)10-8-23)38-26-6-4-5-15-32-26/h4-10,15,20,24,28H,11-14,16-19H2,1-3H3

InChIKey

FHZATBNQJWFCGV-UHFFFAOYSA-N

Compound name

[4-[4-[(4-bromophenyl)-pyridin-2-yloxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone

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]+	578.21254	231.9
[M+Na]+	600.19448	235.5
[M-H]-	576.19798	240.4
[M+NH4]+	595.23908	233.2
[M+K]+	616.16842	222.8
[M+H-H2O]+	560.20252	223.8
[M+HCOO]-	622.20346	235.8
[M+CH3COO]-	636.21911	236.3
[M+Na-2H]-	598.17993	229.3
[M]+	577.20471	243.6
[M]-	577.20581	243.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.21254

231.9

[M+Na]+

600.19448

235.5

[M-H]-

576.19798

240.4

[M+NH4]+

595.23908

233.2

[M+K]+

616.16842

222.8

[M+H-H2O]+

560.20252

223.8

[M+HCOO]-

622.20346

235.8

[M+CH3COO]-

636.21911

236.3

[M+Na-2H]-

598.17993

229.3

[M]+

577.20471

243.6

[M]-

577.20581

243.6

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

[4-[4-[(4-bromophenyl)-(2-pyridyloxy)methyl]-1-piperidyl]-4-methyl-1-piperidyl]-(4,6-dimethylpyrimidin-5-yl)methanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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