PubChemLite - 6-(4-(2-(4-chlorobenzenesulphonylamino)ethyl)phenyl)-6-(3-pyridyl)hexanoic acid (C25H27ClN2O4S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CN=C1)C(CCCCC(=O)O)C2=CC=C(C=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C25H27ClN2O4S/c26-22-11-13-23(14-12-22)33(31,32)28-17-15-19-7-9-20(10-8-19)24(5-1-2-6-25(29)30)21-4-3-16-27-18-21/h3-4,7-14,16,18,24,28H,1-2,5-6,15,17H2,(H,29,30)

InChIKey

OXTRWYUMANEPHR-UHFFFAOYSA-N

Compound name

6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-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]+	487.14528	212.8
[M+Na]+	509.12722	216.9
[M-H]-	485.13072	218.8
[M+NH4]+	504.17182	218.3
[M+K]+	525.10116	209.2
[M+H-H2O]+	469.13526	203.2
[M+HCOO]-	531.13620	221.3
[M+CH3COO]-	545.15185	233.2
[M+Na-2H]-	507.11267	213.3
[M]+	486.13745	218.0
[M]-	486.13855	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.14528

212.8

[M+Na]+

509.12722

216.9

[M-H]-

485.13072

218.8

[M+NH4]+

504.17182

218.3

[M+K]+

525.10116

209.2

[M+H-H2O]+

469.13526

203.2

[M+HCOO]-

531.13620

221.3

[M+CH3COO]-

545.15185

233.2

[M+Na-2H]-

507.11267

213.3

[M]+

486.13745

218.0

[M]-

486.13855

218.0

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

6-(4-(2-(4-chlorobenzenesulphonylamino)ethyl)phenyl)-6-(3-pyridyl)hexanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe