PubChemLite - 3-[(4-fluorophenyl)diazenyl]-7-[({6-[(4-fluorophenyl)diazenyl]-5-hydroxy-7-sulfo(2-naphthyl)}amino)carbonylamino]-4-hydroxynaphthalene-2-sulfonic acid (C33H22F2N6O9S2)

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)F)S(=O)(=O)O)S(=O)(=O)O)F

InChI

InChI=1S/C33H22F2N6O9S2/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

NRCGWEUBGBVXNH-UHFFFAOYSA-N

Compound name

3-[(4-fluorophenyl)diazenyl]-7-[[6-[(4-fluorophenyl)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]+	749.09303	269.5
[M+Na]+	771.07497	282.2
[M-H]-	747.07847	272.9
[M+NH4]+	766.11957	276.2
[M+K]+	787.04891	271.0
[M+H-H2O]+	731.08301	253.3
[M+HCOO]-	793.08395	277.0
[M+CH3COO]-	807.09960	279.8
[M+Na-2H]-	769.06042	296.2
[M]+	748.08520	313.0
[M]-	748.08630	313.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

749.09303

269.5

[M+Na]+

771.07497

282.2

[M-H]-

747.07847

272.9

[M+NH4]+

766.11957

276.2

[M+K]+

787.04891

271.0

[M+H-H2O]+

731.08301

253.3

[M+HCOO]-

793.08395

277.0

[M+CH3COO]-

807.09960

279.8

[M+Na-2H]-

769.06042

296.2

[M]+

748.08520

313.0

[M]-

748.08630

313.0

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

3-[(4-fluorophenyl)diazenyl]-7-[({6-[(4-fluorophenyl)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

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