PubChemLite - 6-(2-(4-chlorobenzenesulphonamino)indan-5-yl)-6-(3-pyridyl)hexanoic acid (C26H27ClN2O4S)

Structural Information

Molecular Formula

SMILES

C1C(CC2=C1C=CC(=C2)C(CCCCC(=O)O)C3=CN=CC=C3)NS(=O)(=O)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C26H27ClN2O4S/c27-22-9-11-24(12-10-22)34(32,33)29-23-15-18-7-8-19(14-21(18)16-23)25(5-1-2-6-26(30)31)20-4-3-13-28-17-20/h3-4,7-14,17,23,25,29H,1-2,5-6,15-16H2,(H,30,31)

InChIKey

KHQGMOWRIINCEA-UHFFFAOYSA-N

Compound name

6-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-6-pyridin-3-ylhexanoic 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]+	499.14528	217.2
[M+Na]+	521.12722	221.9
[M-H]-	497.13072	224.5
[M+NH4]+	516.17182	225.2
[M+K]+	537.10116	214.8
[M+H-H2O]+	481.13526	209.0
[M+HCOO]-	543.13620	224.5
[M+CH3COO]-	557.15185	235.4
[M+Na-2H]-	519.11267	216.3
[M]+	498.13745	221.9
[M]-	498.13855	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.14528

217.2

[M+Na]+

521.12722

221.9

[M-H]-

497.13072

224.5

[M+NH4]+

516.17182

225.2

[M+K]+

537.10116

214.8

[M+H-H2O]+

481.13526

209.0

[M+HCOO]-

543.13620

224.5

[M+CH3COO]-

557.15185

235.4

[M+Na-2H]-

519.11267

216.3

[M]+

498.13745

221.9

[M]-

498.13855

221.9

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

6-(2-(4-chlorobenzenesulphonamino)indan-5-yl)-6-(3-pyridyl)hexanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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