PubChemLite - Schembl233856 (C25H38N2O6S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)S(=O)(=O)N)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O

InChI

InChI=1S/C25H38N2O6S/c26-34(31,32)23-10-7-9-20(16-23)8-3-6-15-33-14-5-2-1-4-13-27-18-25(30)21-11-12-24(29)22(17-21)19-28/h7,9-12,16-17,25,27-30H,1-6,8,13-15,18-19H2,(H2,26,31,32)

InChIKey

GBTODAKMABNGIJ-UHFFFAOYSA-N

Compound name

3-[4-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]benzenesulfonamide

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]+	495.25234	216.8
[M+Na]+	517.23428	216.9
[M-H]-	493.23778	216.8
[M+NH4]+	512.27888	220.7
[M+K]+	533.20822	210.9
[M+H-H2O]+	477.24232	207.1
[M+HCOO]-	539.24326	227.8
[M+CH3COO]-	553.25891	237.3
[M+Na-2H]-	515.21973	214.8
[M]+	494.24451	220.7
[M]-	494.24561	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.25234

216.8

[M+Na]+

517.23428

216.9

[M-H]-

493.23778

216.8

[M+NH4]+

512.27888

220.7

[M+K]+

533.20822

210.9

[M+H-H2O]+

477.24232

207.1

[M+HCOO]-

539.24326

227.8

[M+CH3COO]-

553.25891

237.3

[M+Na-2H]-

515.21973

214.8

[M]+

494.24451

220.7

[M]-

494.24561

220.7

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

Schembl233856

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe