PubChemLite - Einecs 277-206-4 (C39H25N6O14S3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC(=C(C(=C1)OS(=O)(=O)C2=CC=CC3=C2C=CC(=C3O)[N+]#N)OS(=O)(=O)C4=CC=CC5=C4C=CC(=C5O)[N+]#N)OS(=O)(=O)C6=CC=CC7=C6C=CC(=C7O)[N+]#N

InChI

InChI=1S/C39H22N6O14S3/c1-2-56-39(49)20-18-30(57-60(50,51)32-9-3-6-24-21(32)12-15-27(43-40)35(24)46)38(59-62(54,55)34-11-5-8-26-23(34)14-17-29(45-42)37(26)48)31(19-20)58-61(52,53)33-10-4-7-25-22(33)13-16-28(44-41)36(25)47/h3-19H,2H2,1H3/p+3

InChIKey

HLAAGTOTKUVPJQ-UHFFFAOYSA-Q

Compound name

5-[2,3-bis[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxy]-5-ethoxycarbonylphenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium

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]+	898.06638	310.3
[M+Na]+	920.04832	315.5
[M-H]-	896.05182	304.2
[M+NH4]+	915.09292	311.5
[M+K]+	936.02226	308.8
[M+H-H2O]+	880.05636	304.3
[M+HCOO]-	942.05730	311.6
[M+CH3COO]-	956.07295	268.2
[M+Na-2H]-	918.03377	318.2
[M]+	897.05855	334.1
[M]-	897.05965	334.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

898.06638

310.3

[M+Na]+

920.04832

315.5

[M-H]-

896.05182

304.2

[M+NH4]+

915.09292

311.5

[M+K]+

936.02226

308.8

[M+H-H2O]+

880.05636

304.3

[M+HCOO]-

942.05730

311.6

[M+CH3COO]-

956.07295

268.2

[M+Na-2H]-

918.03377

318.2

[M]+

897.05855

334.1

[M]-

897.05965

334.1

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

Einecs 277-206-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe