PubChemLite - 146862-49-9 (C31H34N2O2S)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)C2=CC=C(C=C2)C(=O)CN3CC4C(C3)S(=O)CCC4(C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C31H34N2O2S/c34-29(24-13-15-27(16-14-24)33-18-7-8-19-33)22-32-21-28-30(23-32)36(35)20-17-31(28,25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-6,9-16,28,30H,7-8,17-23H2

InChIKey

QQUOSBGLSBFFDK-UHFFFAOYSA-N

Compound name

2-(1-oxo-4,4-diphenyl-2,3,4a,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl)-1-(4-pyrrolidin-1-ylphenyl)ethanone

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]+	499.24138	222.5
[M+Na]+	521.22332	225.9
[M-H]-	497.22682	234.8
[M+NH4]+	516.26792	232.2
[M+K]+	537.19726	218.5
[M+H-H2O]+	481.23136	211.5
[M+HCOO]-	543.23230	230.5
[M+CH3COO]-	557.24795	228.4
[M+Na-2H]-	519.20877	214.7
[M]+	498.23355	217.9
[M]-	498.23465	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.24138

222.5

[M+Na]+

521.22332

225.9

[M-H]-

497.22682

234.8

[M+NH4]+

516.26792

232.2

[M+K]+

537.19726

218.5

[M+H-H2O]+

481.23136

211.5

[M+HCOO]-

543.23230

230.5

[M+CH3COO]-

557.24795

228.4

[M+Na-2H]-

519.20877

214.7

[M]+

498.23355

217.9

[M]-

498.23465

217.9

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

146862-49-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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