PubChemLite - 3-[(4-chlorophenyl)diazenyl]-7-[({6-[(4-chlorophenyl)diazenyl]-5-hydroxy-7-sulfo(2-naphthyl)}amino)carbonylamino]-4-hydroxynaphthalene-2-sulfonic acid (C33H22Cl2N6O9S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=C(C=C6)Cl)S(=O)(=O)O)S(=O)(=O)O)Cl

InChI

InChI=1S/C33H22Cl2N6O9S2/c34-19-1-5-21(6-2-19)38-40-29-27(51(45,46)47)15-17-13-23(9-11-25(17)31(29)42)36-33(44)37-24-10-12-26-18(14-24)16-28(52(48,49)50)30(32(26)43)41-39-22-7-3-20(35)4-8-22/h1-16,42-43H,(H2,36,37,44)(H,45,46,47)(H,48,49,50)

InChIKey

UKQZWHZNKYSVQF-UHFFFAOYSA-N

Compound name

3-[(4-chlorophenyl)diazenyl]-7-[[6-[(4-chlorophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-4-hydroxynaphthalene-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]+	781.03398	239.8
[M+Na]+	803.01592	253.1
[M-H]-	779.01942	243.7
[M+NH4]+	798.06052	247.0
[M+K]+	818.98986	242.3
[M+H-H2O]+	763.02396	225.2
[M+HCOO]-	825.02490	248.4
[M+CH3COO]-	839.04055	251.8
[M+Na-2H]-	801.00137	269.4
[M]+	780.02615	282.9
[M]-	780.02725	282.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

781.03398

239.8

[M+Na]+

803.01592

253.1

[M-H]-

779.01942

243.7

[M+NH4]+

798.06052

247.0

[M+K]+

818.98986

242.3

[M+H-H2O]+

763.02396

225.2

[M+HCOO]-

825.02490

248.4

[M+CH3COO]-

839.04055

251.8

[M+Na-2H]-

801.00137

269.4

[M]+

780.02615

282.9

[M]-

780.02725

282.9

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

3-[(4-chlorophenyl)diazenyl]-7-[({6-[(4-chlorophenyl)diazenyl]-5-hydroxy-7-sulfo(2-naphthyl)}amino)carbonylamino]-4-hydroxynaphthalene-2-sulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe