PubChemLite - Chembl89951 (C30H34Cl2N2OS)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC=CC=C1)C[C@@H](CCN2CCC3(CC2)CS(=O)C4=CC=CC=C34)C5=CC(=C(C=C5)Cl)Cl

InChI

InChI=1S/C30H34Cl2N2OS/c1-33(20-23-7-3-2-4-8-23)21-25(24-11-12-27(31)28(32)19-24)13-16-34-17-14-30(15-18-34)22-36(35)29-10-6-5-9-26(29)30/h2-12,19,25H,13-18,20-22H2,1H3/t25-,36?/m1/s1

InChIKey

VAYCSJFLMOOEMT-NNHKGWTCSA-N

Compound name

(2S)-N-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butan-1-amine

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]+	541.18418	229.3
[M+Na]+	563.16612	234.4
[M-H]-	539.16962	239.2
[M+NH4]+	558.21072	239.9
[M+K]+	579.14006	226.0
[M+H-H2O]+	523.17416	219.3
[M+HCOO]-	585.17510	231.0
[M+CH3COO]-	599.19075	235.2
[M+Na-2H]-	561.15157	224.7
[M]+	540.17635	232.7
[M]-	540.17745	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.18418

229.3

[M+Na]+

563.16612

234.4

[M-H]-

539.16962

239.2

[M+NH4]+

558.21072

239.9

[M+K]+

579.14006

226.0

[M+H-H2O]+

523.17416

219.3

[M+HCOO]-

585.17510

231.0

[M+CH3COO]-

599.19075

235.2

[M+Na-2H]-

561.15157

224.7

[M]+

540.17635

232.7

[M]-

540.17745

232.7

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

Chembl89951

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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