PubChemLite - Erythrosine sodium anhydrous (C20H8I4O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)O)I)I)I)C(=O)O

InChI

InChI=1S/C20H8I4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)

InChIKey

LAINPTZBIXYTIZ-UHFFFAOYSA-N

Compound name

2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic 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]+	836.66238	231.1
[M+Na]+	858.64432	217.5
[M-H]-	834.64782	223.4
[M+NH4]+	853.68892	226.4
[M+K]+	874.61826	230.4
[M+H-H2O]+	818.65236	217.5
[M+HCOO]-	880.65330	227.4
[M+CH3COO]-	894.66895	249.4
[M+Na-2H]-	856.62977	210.5
[M]+	835.65455	224.8
[M]-	835.65565	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

836.66238

231.1

[M+Na]+

858.64432

217.5

[M-H]-

834.64782

223.4

[M+NH4]+

853.68892

226.4

[M+K]+

874.61826

230.4

[M+H-H2O]+

818.65236

217.5

[M+HCOO]-

880.65330

227.4

[M+CH3COO]-

894.66895

249.4

[M+Na-2H]-

856.62977

210.5

[M]+

835.65455

224.8

[M]-

835.65565

224.8

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

Erythrosine sodium anhydrous

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe