PubChemLite - Chembl89079 (C28H36Cl2N2O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N(C)C[C@@H](CCN1CCC2(CC1)CS(=O)C3=CC=CC=C23)C4=CC(=C(C=C4)Cl)Cl

InChI

InChI=1S/C28H36Cl2N2O3S/c1-27(2,3)35-26(33)31(4)18-21(20-9-10-23(29)24(30)17-20)11-14-32-15-12-28(13-16-32)19-36(34)25-8-6-5-7-22(25)28/h5-10,17,21H,11-16,18-19H2,1-4H3/t21-,36?/m1/s1

InChIKey

DZHOQJKKFCAFHT-XAEBCRAKSA-N

Compound name

tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate

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]+	551.18968	229.9
[M+Na]+	573.17162	234.4
[M-H]-	549.17512	237.5
[M+NH4]+	568.21622	240.9
[M+K]+	589.14556	228.8
[M+H-H2O]+	533.17966	222.9
[M+HCOO]-	595.18060	229.1
[M+CH3COO]-	609.19625	248.4
[M+Na-2H]-	571.15707	225.8
[M]+	550.18185	236.2
[M]-	550.18295	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.18968

229.9

[M+Na]+

573.17162

234.4

[M-H]-

549.17512

237.5

[M+NH4]+

568.21622

240.9

[M+K]+

589.14556

228.8

[M+H-H2O]+

533.17966

222.9

[M+HCOO]-

595.18060

229.1

[M+CH3COO]-

609.19625

248.4

[M+Na-2H]-

571.15707

225.8

[M]+

550.18185

236.2

[M]-

550.18295

236.2

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

Chembl89079

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe