PubChemLite - Chembl210327 (C28H35Cl2FN4O4S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(CC2)NC(=O)C3=CC=C(C=C3)F)C4=CC(=C(C=C4)Cl)Cl

InChI

InChI=1S/C28H35Cl2FN4O4S/c1-40(38,39)34-17-9-21(10-18-34)28(37)35(24-7-8-25(29)26(30)19-24)14-2-13-33-15-11-23(12-16-33)32-27(36)20-3-5-22(31)6-4-20/h3-8,19,21,23H,2,9-18H2,1H3,(H,32,36)

InChIKey

NTMGUIDGOILDRZ-UHFFFAOYSA-N

Compound name

N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorobenzoyl)amino]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]+	613.18128	235.3
[M+Na]+	635.16322	236.0
[M-H]-	611.16672	242.1
[M+NH4]+	630.20782	235.7
[M+K]+	651.13716	230.0
[M+H-H2O]+	595.17126	223.9
[M+HCOO]-	657.17220	231.7
[M+CH3COO]-	671.18785	261.0
[M+Na-2H]-	633.14867	230.1
[M]+	612.17345	235.1
[M]-	612.17455	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.18128

235.3

[M+Na]+

635.16322

236.0

[M-H]-

611.16672

242.1

[M+NH4]+

630.20782

235.7

[M+K]+

651.13716

230.0

[M+H-H2O]+

595.17126

223.9

[M+HCOO]-

657.17220

231.7

[M+CH3COO]-

671.18785

261.0

[M+Na-2H]-

633.14867

230.1

[M]+

612.17345

235.1

[M]-

612.17455

235.1

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

Chembl210327

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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