PubChemLite - 6-(2-(4-toluenesulphonylamino)indan-5-yl)-6-(3-pyridyl)-hex-5-enoic acid (C27H28N2O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC2CC3=C(C2)C=C(C=C3)/C(=C\CCCC(=O)O)/C4=CN=CC=C4

InChI

InChI=1S/C27H28N2O4S/c1-19-8-12-25(13-9-19)34(32,33)29-24-16-20-10-11-21(15-23(20)17-24)26(6-2-3-7-27(30)31)22-5-4-14-28-18-22/h4-6,8-15,18,24,29H,2-3,7,16-17H2,1H3,(H,30,31)/b26-6+

InChIKey

CVGMGVCODMCCTA-GOTRBWPWSA-N

Compound name

(E)-6-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-6-pyridin-3-ylhex-5-enoic 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]+	477.18425	215.2
[M+Na]+	499.16619	219.1
[M-H]-	475.16969	222.3
[M+NH4]+	494.21079	223.1
[M+K]+	515.14013	212.4
[M+H-H2O]+	459.17423	206.3
[M+HCOO]-	521.17517	226.7
[M+CH3COO]-	535.19082	233.7
[M+Na-2H]-	497.15164	214.1
[M]+	476.17642	216.9
[M]-	476.17752	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.18425

215.2

[M+Na]+

499.16619

219.1

[M-H]-

475.16969

222.3

[M+NH4]+

494.21079

223.1

[M+K]+

515.14013

212.4

[M+H-H2O]+

459.17423

206.3

[M+HCOO]-

521.17517

226.7

[M+CH3COO]-

535.19082

233.7

[M+Na-2H]-

497.15164

214.1

[M]+

476.17642

216.9

[M]-

476.17752

216.9

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

6-(2-(4-toluenesulphonylamino)indan-5-yl)-6-(3-pyridyl)-hex-5-enoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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