PubChemLite - Chembl90732 (C30H33Cl2N3O2S)

Structural Information

Molecular Formula

SMILES

CN(C[C@@H](CCN1CCC2(CC1)CS(=O)C3=CC=CC=C23)C4=CC(=C(C=C4)Cl)Cl)C(=O)NC5=CC=CC=C5

InChI

InChI=1S/C30H33Cl2N3O2S/c1-34(29(36)33-24-7-3-2-4-8-24)20-23(22-11-12-26(31)27(32)19-22)13-16-35-17-14-30(15-18-35)21-38(37)28-10-6-5-9-25(28)30/h2-12,19,23H,13-18,20-21H2,1H3,(H,33,36)/t23-,38?/m1/s1

InChIKey

GOTHHOLKGACPTF-KYCCWORLSA-N

Compound name

1-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-1-methyl-3-phenylurea

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]+	570.17433	232.2
[M+Na]+	592.15627	236.1
[M-H]-	568.15977	242.1
[M+NH4]+	587.20087	241.2
[M+K]+	608.13021	228.8
[M+H-H2O]+	552.16431	222.9
[M+HCOO]-	614.16525	234.4
[M+CH3COO]-	628.18090	237.5
[M+Na-2H]-	590.14172	228.6
[M]+	569.16650	235.5
[M]-	569.16760	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.17433

232.2

[M+Na]+

592.15627

236.1

[M-H]-

568.15977

242.1

[M+NH4]+

587.20087

241.2

[M+K]+

608.13021

228.8

[M+H-H2O]+

552.16431

222.9

[M+HCOO]-

614.16525

234.4

[M+CH3COO]-

628.18090

237.5

[M+Na-2H]-

590.14172

228.6

[M]+

569.16650

235.5

[M]-

569.16760

235.5

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

Chembl90732

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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