PubChemLite - Einecs 229-067-6 (C26H18N2O10S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C(=C3N)OC4=CC=C(C=C4)S(=O)(=O)O)OC5=CC=C(C=C5)S(=O)(=O)O)N

InChI

InChI=1S/C26H18N2O10S2/c27-21-19-20(24(30)18-4-2-1-3-17(18)23(19)29)22(28)26(38-14-7-11-16(12-8-14)40(34,35)36)25(21)37-13-5-9-15(10-6-13)39(31,32)33/h1-12H,27-28H2,(H,31,32,33)(H,34,35,36)

InChIKey

XLDQDTWZYFLTIA-UHFFFAOYSA-N

Compound name

4-[1,4-diamino-9,10-dioxo-3-(4-sulfophenoxy)anthracen-2-yl]oxybenzenesulfonic 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]+	583.04758	226.4
[M+Na]+	605.02952	231.8
[M-H]-	581.03302	232.5
[M+NH4]+	600.07412	228.3
[M+K]+	621.00346	228.2
[M+H-H2O]+	565.03756	217.2
[M+HCOO]-	627.03850	232.0
[M+CH3COO]-	641.05415	254.3
[M+Na-2H]-	603.01497	234.1
[M]+	582.03975	231.6
[M]-	582.04085	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.04758

226.4

[M+Na]+

605.02952

231.8

[M-H]-

581.03302

232.5

[M+NH4]+

600.07412

228.3

[M+K]+

621.00346

228.2

[M+H-H2O]+

565.03756

217.2

[M+HCOO]-

627.03850

232.0

[M+CH3COO]-

641.05415

254.3

[M+Na-2H]-

603.01497

234.1

[M]+

582.03975

231.6

[M]-

582.04085

231.6

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

Einecs 229-067-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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