PubChemLite - Chembl191196 (C28H32ClN3O5S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)N1CCN(CC1)C(=O)CN2C3=C(C=CC(=C3)C(=O)O)C(=C2C4=CC=C(C=C4)Cl)C5CCCCC5

InChI

InChI=1S/C28H32ClN3O5S/c1-38(36,37)31-15-13-30(14-16-31)25(33)18-32-24-17-21(28(34)35)9-12-23(24)26(19-5-3-2-4-6-19)27(32)20-7-10-22(29)11-8-20/h7-12,17,19H,2-6,13-16,18H2,1H3,(H,34,35)

InChIKey

SHWLQEMPBGEKRV-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]indole-6-carboxylic acid

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]+	558.18238	229.4
[M+Na]+	580.16432	233.6
[M-H]-	556.16782	236.8
[M+NH4]+	575.20892	232.3
[M+K]+	596.13826	227.1
[M+H-H2O]+	540.17236	219.7
[M+HCOO]-	602.17330	228.3
[M+CH3COO]-	616.18895	233.8
[M+Na-2H]-	578.14977	223.9
[M]+	557.17455	230.0
[M]-	557.17565	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.18238

229.4

[M+Na]+

580.16432

233.6

[M-H]-

556.16782

236.8

[M+NH4]+

575.20892

232.3

[M+K]+

596.13826

227.1

[M+H-H2O]+

540.17236

219.7

[M+HCOO]-

602.17330

228.3

[M+CH3COO]-

616.18895

233.8

[M+Na-2H]-

578.14977

223.9

[M]+

557.17455

230.0

[M]-

557.17565

230.0

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

Chembl191196

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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