PubChemLite - Schembl3034576 (C30H41Cl2N3O5S2)

Structural Information

Molecular Formula

SMILES

CCS(=O)(=O)C1=CC=C(C=C1)CC2CCN(CC2)CCCN(C3=CC(=C(C=C3)Cl)Cl)C(=O)C4CCN(CC4)S(=O)(=O)C

InChI

InChI=1S/C30H41Cl2N3O5S2/c1-3-42(39,40)27-8-5-23(6-9-27)21-24-11-17-33(18-12-24)15-4-16-35(26-7-10-28(31)29(32)22-26)30(36)25-13-19-34(20-14-25)41(2,37)38/h5-10,22,24-25H,3-4,11-21H2,1-2H3

InChIKey

ZFCJBUBXRDKFDS-UHFFFAOYSA-N

Compound name

N-(3,4-dichlorophenyl)-N-[3-[4-[(4-ethylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide

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]+	658.19374	243.3
[M+Na]+	680.17568	243.7
[M-H]-	656.17918	250.9
[M+NH4]+	675.22028	242.7
[M+K]+	696.14962	237.5
[M+H-H2O]+	640.18372	233.9
[M+HCOO]-	702.18466	234.5
[M+CH3COO]-	716.20031	263.5
[M+Na-2H]-	678.16113	240.1
[M]+	657.18591	246.5
[M]-	657.18701	246.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

658.19374

243.3

[M+Na]+

680.17568

243.7

[M-H]-

656.17918

250.9

[M+NH4]+

675.22028

242.7

[M+K]+

696.14962

237.5

[M+H-H2O]+

640.18372

233.9

[M+HCOO]-

702.18466

234.5

[M+CH3COO]-

716.20031

263.5

[M+Na-2H]-

678.16113

240.1

[M]+

657.18591

246.5

[M]-

657.18701

246.5

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

Schembl3034576

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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