PubChemLite - 6022-22-6 (C28H16N2O10S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3C4=CC(=C(C5=C4C(=O)C6=CC=CC=C6C5=O)N)S(=O)(=O)O)S(=O)(=O)O)N

InChI

InChI=1S/C28H16N2O10S2/c29-23-17(41(35,36)37)9-15(19-21(23)27(33)13-7-3-1-5-11(13)25(19)31)16-10-18(42(38,39)40)24(30)22-20(16)26(32)12-6-2-4-8-14(12)28(22)34/h1-10H,29-30H2,(H,35,36,37)(H,38,39,40)

InChIKey

HMHNPBXGEXSGLR-UHFFFAOYSA-N

Compound name

1-amino-4-(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)-9,10-dioxoanthracene-2-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]+	605.03194	228.8
[M+Na]+	627.01388	235.0
[M-H]-	603.01738	232.9
[M+NH4]+	622.05848	231.8
[M+K]+	642.98782	232.0
[M+H-H2O]+	587.02192	220.7
[M+HCOO]-	649.02286	230.1
[M+CH3COO]-	663.03851	263.9
[M+Na-2H]-	624.99933	238.3
[M]+	604.02411	233.9
[M]-	604.02521	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.03194

228.8

[M+Na]+

627.01388

235.0

[M-H]-

603.01738

232.9

[M+NH4]+

622.05848

231.8

[M+K]+

642.98782

232.0

[M+H-H2O]+

587.02192

220.7

[M+HCOO]-

649.02286

230.1

[M+CH3COO]-

663.03851

263.9

[M+Na-2H]-

624.99933

238.3

[M]+

604.02411

233.9

[M]-

604.02521

233.9

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

6022-22-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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