PubChemLite - 146772-45-4 (C31H34N2O2S)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)C2=CC=C(C=C2)C(=O)SN3CC4C(CCC(C4C3)(C5=CC=CC=C5)C6=CC=CC=C6)O

InChI

InChI=1S/C31H34N2O2S/c34-29-17-18-31(24-9-3-1-4-10-24,25-11-5-2-6-12-25)28-22-33(21-27(28)29)36-30(35)23-13-15-26(16-14-23)32-19-7-8-20-32/h1-6,9-16,27-29,34H,7-8,17-22H2

InChIKey

ZQCPEJBQZJUFHU-UHFFFAOYSA-N

Compound name

S-(4-hydroxy-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl) 4-pyrrolidin-1-ylbenzenecarbothioate

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	221.2
[M+Na]+	521.22332	224.0
[M-H]-	497.22682	232.2
[M+NH4]+	516.26792	230.4
[M+K]+	537.19726	216.5
[M+H-H2O]+	481.23136	210.7
[M+HCOO]-	543.23230	227.7
[M+CH3COO]-	557.24795	226.5
[M+Na-2H]-	519.20877	213.4
[M]+	498.23355	215.6
[M]-	498.23465	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.24138

221.2

[M+Na]+

521.22332

224.0

[M-H]-

497.22682

232.2

[M+NH4]+

516.26792

230.4

[M+K]+

537.19726

216.5

[M+H-H2O]+

481.23136

210.7

[M+HCOO]-

543.23230

227.7

[M+CH3COO]-

557.24795

226.5

[M+Na-2H]-

519.20877

213.4

[M]+

498.23355

215.6

[M]-

498.23465

215.6

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

146772-45-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe