PubChemLite - Coomassie blue (C26H19N3O10S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=C5C(=CC(=C4)S(=O)(=O)O)C=C(C=C5O)S(=O)(=O)O)C=CC=C3S(=O)(=O)O

InChI

InChI=1S/C26H19N3O10S3/c30-23-14-18(41(34,35)36)12-15-11-17(40(31,32)33)13-22(25(15)23)29-28-20-9-10-21(27-16-5-2-1-3-6-16)26-19(20)7-4-8-24(26)42(37,38)39/h1-14,27,30H,(H,31,32,33)(H,34,35,36)(H,37,38,39)

InChIKey

QFVHZQCOUORWEI-UHFFFAOYSA-N

Compound name

4-[(4-anilino-5-sulfonaphthalen-1-yl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic 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]+	630.03053	233.1
[M+Na]+	652.01247	237.0
[M-H]-	628.01597	238.1
[M+NH4]+	647.05707	232.8
[M+K]+	667.98641	231.9
[M+H-H2O]+	612.02051	224.0
[M+HCOO]-	674.02145	237.1
[M+CH3COO]-	688.03710	258.7
[M+Na-2H]-	649.99792	249.8
[M]+	629.02270	238.5
[M]-	629.02380	238.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.03053

233.1

[M+Na]+

652.01247

237.0

[M-H]-

628.01597

238.1

[M+NH4]+

647.05707

232.8

[M+K]+

667.98641

231.9

[M+H-H2O]+

612.02051

224.0

[M+HCOO]-

674.02145

237.1

[M+CH3COO]-

688.03710

258.7

[M+Na-2H]-

649.99792

249.8

[M]+

629.02270

238.5

[M]-

629.02380

238.5

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

Coomassie blue

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe