PubChemLite - Schembl4775642 (C28H36Cl2N4O5S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(CC2)CC3=CC=C(C=C3)[N+](=O)[O-])C4=CC(=C(C=C4)Cl)Cl

InChI

InChI=1S/C28H36Cl2N4O5S/c1-40(38,39)32-17-11-23(12-18-32)28(35)33(25-7-8-26(29)27(30)20-25)14-2-13-31-15-9-22(10-16-31)19-21-3-5-24(6-4-21)34(36)37/h3-8,20,22-23H,2,9-19H2,1H3

InChIKey

PKJPVAMTRMWGNJ-UHFFFAOYSA-N

Compound name

N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]propyl]piperidine-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]+	611.18562	238.1
[M+Na]+	633.16756	236.0
[M-H]-	609.17106	245.4
[M+NH4]+	628.21216	237.3
[M+K]+	649.14150	226.7
[M+H-H2O]+	593.17560	231.3
[M+HCOO]-	655.17654	235.5
[M+CH3COO]-	669.19219	252.6
[M+Na-2H]-	631.15301	235.8
[M]+	610.17779	236.7
[M]-	610.17889	236.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.18562

238.1

[M+Na]+

633.16756

236.0

[M-H]-

609.17106

245.4

[M+NH4]+

628.21216

237.3

[M+K]+

649.14150

226.7

[M+H-H2O]+

593.17560

231.3

[M+HCOO]-

655.17654

235.5

[M+CH3COO]-

669.19219

252.6

[M+Na-2H]-

631.15301

235.8

[M]+

610.17779

236.7

[M]-

610.17889

236.7

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

Schembl4775642

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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