PubChemLite - Chembl88319 (C29H29Cl2NO3S)

Structural Information

Molecular Formula

SMILES

C1CN(CCC12CS(=O)C3=CC=CC=C23)CC[C@H](COC(=O)C4=CC=CC=C4)C5=CC(=C(C=C5)Cl)Cl

InChI

InChI=1S/C29H29Cl2NO3S/c30-25-11-10-22(18-26(25)31)23(19-35-28(33)21-6-2-1-3-7-21)12-15-32-16-13-29(14-17-32)20-36(34)27-9-5-4-8-24(27)29/h1-11,18,23H,12-17,19-20H2/t23-,36?/m1/s1

InChIKey

BHTTVKSUOKJDOR-OSGDARACSA-N

Compound name

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

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]+	542.13178	227.1
[M+Na]+	564.11372	233.0
[M-H]-	540.11722	236.4
[M+NH4]+	559.15832	237.3
[M+K]+	580.08766	225.1
[M+H-H2O]+	524.12176	218.0
[M+HCOO]-	586.12270	227.4
[M+CH3COO]-	600.13835	233.1
[M+Na-2H]-	562.09917	222.5
[M]+	541.12395	231.1
[M]-	541.12505	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.13178

227.1

[M+Na]+

564.11372

233.0

[M-H]-

540.11722

236.4

[M+NH4]+

559.15832

237.3

[M+K]+

580.08766

225.1

[M+H-H2O]+

524.12176

218.0

[M+HCOO]-

586.12270

227.4

[M+CH3COO]-

600.13835

233.1

[M+Na-2H]-

562.09917

222.5

[M]+

541.12395

231.1

[M]-

541.12505

231.1

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

Chembl88319

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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