PubChemLite - Gliquidone (C27H33N3O6S)

Structural Information

Molecular Formula

SMILES

CC1(C2=C(C=C(C=C2)OC)C(=O)N(C1=O)CCC3=CC=C(C=C3)S(=O)(=O)NC(=O)NC4CCCCC4)C

InChI

InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)

InChIKey

LLJFMFZYVVLQKT-UHFFFAOYSA-N

Compound name

1-cyclohexyl-3-[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]phenyl]sulfonylurea

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]+	528.21628	220.0
[M+Na]+	550.19822	228.6
[M+NH4]+	545.24282	225.1
[M+K]+	566.17216	219.9
[M-H]-	526.20172	223.4
[M+Na-2H]-	548.18367	226.0
[M]+	527.20845	222.4
[M]-	527.20955	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.21628

220.0

[M+Na]+

550.19822

228.6

[M+NH4]+

545.24282

225.1

[M+K]+

566.17216

219.9

[M-H]-

526.20172

223.4

[M+Na-2H]-

548.18367

226.0

[M]+

527.20845

222.4

[M]-

527.20955

222.4

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

Gliquidone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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