PubChemLite - Chembl365125 (C26H28N2O5S)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)C2=C(N(C3=C2C=CC(=C3)C(=O)O)CC(=O)N4CCS(=O)(=O)CC4)C5=CC=CC=C5

InChI

InChI=1S/C26H28N2O5S/c29-23(27-12-14-34(32,33)15-13-27)17-28-22-16-20(26(30)31)10-11-21(22)24(18-6-4-5-7-18)25(28)19-8-2-1-3-9-19/h1-3,8-11,16,18H,4-7,12-15,17H2,(H,30,31)

InChIKey

IOIBTOLGAPJLMA-UHFFFAOYSA-N

Compound name

3-cyclopentyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenylindole-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]+	481.17918	213.6
[M+Na]+	503.16112	219.4
[M-H]-	479.16462	223.5
[M+NH4]+	498.20572	224.2
[M+K]+	519.13506	214.0
[M+H-H2O]+	463.16916	205.6
[M+HCOO]-	525.17010	223.1
[M+CH3COO]-	539.18575	221.0
[M+Na-2H]-	501.14657	207.8
[M]+	480.17135	214.0
[M]-	480.17245	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.17918

213.6

[M+Na]+

503.16112

219.4

[M-H]-

479.16462

223.5

[M+NH4]+

498.20572

224.2

[M+K]+

519.13506

214.0

[M+H-H2O]+

463.16916

205.6

[M+HCOO]-

525.17010

223.1

[M+CH3COO]-

539.18575

221.0

[M+Na-2H]-

501.14657

207.8

[M]+

480.17135

214.0

[M]-

480.17245

214.0

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

Chembl365125

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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