Schembl7791089 (C28H42O7S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCC1=C(C=CC=C1S(=O)(=O)O)OC2=CC=CC=C2S(=O)(=O)O

InChI

InChI=1S/C28H42O7S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-25(21-18-23-27(24)36(29,30)31)35-26-20-16-17-22-28(26)37(32,33)34/h16-18,20-23H,2-15,19H2,1H3,(H,29,30,31)(H,32,33,34)

InChIKey

COQWGWFPDSGFJS-UHFFFAOYSA-N

Compound name

2-hexadecyl-3-(2-sulfophenoxy)benzenesulfonic 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]+	555.244476	232.8
[M+Na]+	577.226418	234.1
[M-H]-	553.229924	233.7
[M+NH4]+	572.271023	236.1
[M+K]+	593.200358	226.4
[M+H-H2O]+	537.234460	223.3
[M+HCOO]-	599.235401	237.9
[M+CH3COO]-	613.251051	241.6
[M+Na-2H]-	575.211866	231.2
[M]+	554.23665142	242.4
[M]-	554.23774858	242.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.244476

232.8

[M+Na]+

577.226418

234.1

[M-H]-

553.229924

233.7

[M+NH4]+

572.271023

236.1

[M+K]+

593.200358

226.4

[M+H-H2O]+

537.234460

223.3

[M+HCOO]-

599.235401

237.9

[M+CH3COO]-

613.251051

241.6

[M+Na-2H]-

575.211866

231.2

[M]+

554.23665142

242.4

[M]-

554.23774858

242.4

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

Schembl7791089

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe