PubChemLite - Chembl461026 (C25H26N4O5S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=CC=C(C=C1)CC2=CC(=NC(=N2)N)C3CCN(CC3)C(=O)C4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C25H26N4O5S/c1-35(31,32)20-5-2-16(3-6-20)12-19-14-21(28-25(26)27-19)17-8-10-29(11-9-17)24(30)18-4-7-22-23(13-18)34-15-33-22/h2-7,13-14,17H,8-12,15H2,1H3,(H2,26,27,28)

InChIKey

FMEZAJVEWXHLTQ-UHFFFAOYSA-N

Compound name

[4-[2-amino-6-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(1,3-benzodioxol-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]+	495.16966	216.7
[M+Na]+	517.15160	222.5
[M-H]-	493.15510	226.9
[M+NH4]+	512.19620	218.9
[M+K]+	533.12554	219.0
[M+H-H2O]+	477.15964	206.5
[M+HCOO]-	539.16058	223.7
[M+CH3COO]-	553.17623	223.2
[M+Na-2H]-	515.13705	215.7
[M]+	494.16183	217.3
[M]-	494.16293	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.16966

216.7

[M+Na]+

517.15160

222.5

[M-H]-

493.15510

226.9

[M+NH4]+

512.19620

218.9

[M+K]+

533.12554

219.0

[M+H-H2O]+

477.15964

206.5

[M+HCOO]-

539.16058

223.7

[M+CH3COO]-

553.17623

223.2

[M+Na-2H]-

515.13705

215.7

[M]+

494.16183

217.3

[M]-

494.16293

217.3

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

Chembl461026

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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