PubChemLite - 477331-42-3 (C31H27N3O3S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=CC=CC=C4C5=CC=CC=C5)SC6=C3CCCC6

InChI

InChI=1S/C31H27N3O3S2/c1-37-22-17-15-21(16-18-22)34-30(36)28-24-12-6-8-14-26(24)39-29(28)33-31(34)38-19-27(35)32-25-13-7-5-11-23(25)20-9-3-2-4-10-20/h2-5,7,9-11,13,15-18H,6,8,12,14,19H2,1H3,(H,32,35)

InChIKey

KTRCSGRIAFSFLR-UHFFFAOYSA-N

Compound name

2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-phenylphenyl)acetamide

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]+	554.15668	227.5
[M+Na]+	576.13862	235.2
[M-H]-	552.14212	238.3
[M+NH4]+	571.18322	233.2
[M+K]+	592.11256	226.5
[M+H-H2O]+	536.14666	217.5
[M+HCOO]-	598.14760	236.0
[M+CH3COO]-	612.16325	233.9
[M+Na-2H]-	574.12407	227.9
[M]+	553.14885	232.1
[M]-	553.14995	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.15668

227.5

[M+Na]+

576.13862

235.2

[M-H]-

552.14212

238.3

[M+NH4]+

571.18322

233.2

[M+K]+

592.11256

226.5

[M+H-H2O]+

536.14666

217.5

[M+HCOO]-

598.14760

236.0

[M+CH3COO]-

612.16325

233.9

[M+Na-2H]-

574.12407

227.9

[M]+

553.14885

232.1

[M]-

553.14995

232.1

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

477331-42-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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