PubChemLite - Chembl372235 (C27H30N2O5S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(N(C3=C2C=CC(=C3)C(=O)O)CC(=O)N4CCS(=O)(=O)CC4)C5=CC=CC=C5

InChI

InChI=1S/C27H30N2O5S/c30-24(28-13-15-35(33,34)16-14-28)18-29-23-17-21(27(31)32)11-12-22(23)25(19-7-3-1-4-8-19)26(29)20-9-5-2-6-10-20/h2,5-6,9-12,17,19H,1,3-4,7-8,13-16,18H2,(H,31,32)

InChIKey

OQGKJZJBMWKVHH-UHFFFAOYSA-N

Compound name

3-cyclohexyl-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]+	495.19481	216.6
[M+Na]+	517.17675	220.8
[M-H]-	493.18025	225.0
[M+NH4]+	512.22135	224.2
[M+K]+	533.15069	215.0
[M+H-H2O]+	477.18479	206.6
[M+HCOO]-	539.18573	223.1
[M+CH3COO]-	553.20138	222.5
[M+Na-2H]-	515.16220	212.3
[M]+	494.18698	214.5
[M]-	494.18808	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.19481

216.6

[M+Na]+

517.17675

220.8

[M-H]-

493.18025

225.0

[M+NH4]+

512.22135

224.2

[M+K]+

533.15069

215.0

[M+H-H2O]+

477.18479

206.6

[M+HCOO]-

539.18573

223.1

[M+CH3COO]-

553.20138

222.5

[M+Na-2H]-

515.16220

212.3

[M]+

494.18698

214.5

[M]-

494.18808

214.5

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

Chembl372235

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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