PubChemLite - N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-n-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide (C28H26N4O4S)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)S(=O)(=O)C2=CC=CC(=C2)N(CC3=CC4=CC=CC=C4C=C3)C(=O)CC(=O)C5=NC=CC=N5

InChI

InChI=1S/C28H26N4O4S/c33-26(28-29-13-6-14-30-28)19-27(34)32(20-21-11-12-22-7-1-2-8-23(22)17-21)24-9-5-10-25(18-24)37(35,36)31-15-3-4-16-31/h1-2,5-14,17-18H,3-4,15-16,19-20H2

InChIKey

DTWRSMXRIZYHEV-UHFFFAOYSA-N

Compound name

N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide

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]+	515.17478	219.9
[M+Na]+	537.15672	223.1
[M-H]-	513.16022	229.7
[M+NH4]+	532.20132	223.6
[M+K]+	553.13066	217.8
[M+H-H2O]+	497.16476	208.2
[M+HCOO]-	559.16570	230.2
[M+CH3COO]-	573.18135	225.7
[M+Na-2H]-	535.14217	220.5
[M]+	514.16695	221.1
[M]-	514.16805	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.17478

219.9

[M+Na]+

537.15672

223.1

[M-H]-

513.16022

229.7

[M+NH4]+

532.20132

223.6

[M+K]+

553.13066

217.8

[M+H-H2O]+

497.16476

208.2

[M+HCOO]-

559.16570

230.2

[M+CH3COO]-

573.18135

225.7

[M+Na-2H]-

535.14217

220.5

[M]+

514.16695

221.1

[M]-

514.16805

221.1

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

N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-n-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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