N-[3-(4-hydroxy-piperidine-1-carbonyl)-phenyl]-n-naphthalen-2-ylmethyl-3-oxo-3-pyrimidin-2-yl-propionamide (C30H28N4O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1O)C(=O)C2=CC(=CC=C2)N(CC3=CC4=CC=CC=C4C=C3)C(=O)CC(=O)C5=NC=CC=N5

InChI

InChI=1S/C30H28N4O4/c35-26-11-15-33(16-12-26)30(38)24-7-3-8-25(18-24)34(28(37)19-27(36)29-31-13-4-14-32-29)20-21-9-10-22-5-1-2-6-23(22)17-21/h1-10,13-14,17-18,26,35H,11-12,15-16,19-20H2

InChIKey

PKKWNWIGRYWLEH-UHFFFAOYSA-N

Compound name

N-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide

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]+	509.218336	220.1
[M+Na]+	531.200278	220.4
[M-H]-	507.203784	227.3
[M+NH4]+	526.244883	220.2
[M+K]+	547.174218	214.9
[M+H-H2O]+	491.208320	205.3
[M+HCOO]-	553.209261	230.4
[M+CH3COO]-	567.224911	223.9
[M+Na-2H]-	529.185726	219.8
[M]+	508.21051142	215.9
[M]-	508.21160858	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.218336

220.1

[M+Na]+

531.200278

220.4

[M-H]-

507.203784

227.3

[M+NH4]+

526.244883

220.2

[M+K]+

547.174218

214.9

[M+H-H2O]+

491.208320

205.3

[M+HCOO]-

553.209261

230.4

[M+CH3COO]-

567.224911

223.9

[M+Na-2H]-

529.185726

219.8

[M]+

508.21051142

215.9

[M]-

508.21160858

215.9

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

N-[3-(4-hydroxy-piperidine-1-carbonyl)-phenyl]-n-naphthalen-2-ylmethyl-3-oxo-3-pyrimidin-2-yl-propionamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe