PubChemLite - Lignosulfonic acid (C20H26O10S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1O)CC(CS(=O)(=O)O)OC2=C(C=C(C=C2)CCCS(=O)(=O)O)OC

InChI

InChI=1S/C20H26O10S2/c1-28-18-7-3-6-15(20(18)21)12-16(13-32(25,26)27)30-17-9-8-14(11-19(17)29-2)5-4-10-31(22,23)24/h3,6-9,11,16,21H,4-5,10,12-13H2,1-2H3,(H,22,23,24)(H,25,26,27)

InChIKey

FOGYNLXERPKEGN-UHFFFAOYSA-N

Compound name

3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfopropyl)phenoxy]propane-1-sulfonic 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]+	491.10402	207.0
[M+Na]+	513.08596	210.2
[M-H]-	489.08946	208.1
[M+NH4]+	508.13056	211.7
[M+K]+	529.05990	206.4
[M+H-H2O]+	473.09400	198.9
[M+HCOO]-	535.09494	212.5
[M+CH3COO]-	549.11059	225.9
[M+Na-2H]-	511.07141	208.6
[M]+	490.09619	216.2
[M]-	490.09729	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.10402

207.0

[M+Na]+

513.08596

210.2

[M-H]-

489.08946

208.1

[M+NH4]+

508.13056

211.7

[M+K]+

529.05990

206.4

[M+H-H2O]+

473.09400

198.9

[M+HCOO]-

535.09494

212.5

[M+CH3COO]-

549.11059

225.9

[M+Na-2H]-

511.07141

208.6

[M]+

490.09619

216.2

[M]-

490.09729

216.2

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

Lignosulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe