PubChemLite - Kn-93 (C26H29ClN2O4S)

Structural Information

Molecular Formula

SMILES

CN(C/C=C/C1=CC=C(C=C1)Cl)CC2=CC=CC=C2N(CCO)S(=O)(=O)C3=CC=C(C=C3)OC

InChI

InChI=1S/C26H29ClN2O4S/c1-28(17-5-6-21-9-11-23(27)12-10-21)20-22-7-3-4-8-26(22)29(18-19-30)34(31,32)25-15-13-24(33-2)14-16-25/h3-16,30H,17-20H2,1-2H3/b6-5+

InChIKey

LLLQTDSSHZREGW-AATRIKPKSA-N

Compound name

N-[2-[[[(E)-3-(4-chlorophenyl)prop-2-enyl]-methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide

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]+	501.16094	219.5
[M+Na]+	523.14288	232.2
[M+NH4]+	518.18748	225.5
[M+K]+	539.11682	222.1
[M-H]-	499.14638	225.5
[M+Na-2H]-	521.12833	228.4
[M]+	500.15311	223.8
[M]-	500.15421	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.16094

219.5

[M+Na]+

523.14288

232.2

[M+NH4]+

518.18748

225.5

[M+K]+

539.11682

222.1

[M-H]-

499.14638

225.5

[M+Na-2H]-

521.12833

228.4

[M]+

500.15311

223.8

[M]-

500.15421

223.8

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

Kn-93

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe