PubChemLite - Chembl301651 (C28H25N3O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(N(C(=O)NC1=O)COCCN(C(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3)SC4=CC=CC=C4

InChI

InChI=1S/C28H25N3O5S/c1-20-24(32)29-28(35)31(27(20)37-23-15-9-4-10-16-23)19-36-18-17-30(25(33)21-11-5-2-6-12-21)26(34)22-13-7-3-8-14-22/h2-16H,17-19H2,1H3,(H,29,32,35)

InChIKey

ZMZGWSSOEXURIO-UHFFFAOYSA-N

Compound name

N-benzoyl-N-[2-[(5-methyl-2,4-dioxo-6-phenylsulfanylpyrimidin-1-yl)methoxy]ethyl]benzamide

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]+	516.15878	222.7
[M+Na]+	538.14072	227.3
[M-H]-	514.14422	232.1
[M+NH4]+	533.18532	224.7
[M+K]+	554.11466	221.0
[M+H-H2O]+	498.14876	209.8
[M+HCOO]-	560.14970	236.5
[M+CH3COO]-	574.16535	242.9
[M+Na-2H]-	536.12617	221.8
[M]+	515.15095	226.9
[M]-	515.15205	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.15878

222.7

[M+Na]+

538.14072

227.3

[M-H]-

514.14422

232.1

[M+NH4]+

533.18532

224.7

[M+K]+

554.11466

221.0

[M+H-H2O]+

498.14876

209.8

[M+HCOO]-

560.14970

236.5

[M+CH3COO]-

574.16535

242.9

[M+Na-2H]-

536.12617

221.8

[M]+

515.15095

226.9

[M]-

515.15205

226.9

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

Chembl301651

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe