PubChemLite - C.i. direct red 34 (C34H28N6O9S3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C4C=CC(=CC4=CC(=C3N)S(=O)(=O)O)S(=O)(=O)O)C)N=NC5=C(C=CC6=C5C=CC(=C6)S(=O)(=O)O)N

InChI

InChI=1S/C34H28N6O9S3/c1-18-13-20(4-11-29(18)37-39-33-26-8-6-24(50(41,42)43)15-22(26)3-10-28(33)35)21-5-12-30(19(2)14-21)38-40-34-27-9-7-25(51(44,45)46)16-23(27)17-31(32(34)36)52(47,48)49/h3-17H,35-36H2,1-2H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)

InChIKey

OFGVQLJUXSRVEG-UHFFFAOYSA-N

Compound name

3-amino-4-[[4-[4-[(2-amino-6-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic 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]+	761.11528	269.4
[M+Na]+	783.09722	284.4
[M-H]-	759.10072	273.7
[M+NH4]+	778.14182	277.1
[M+K]+	799.07116	271.8
[M+H-H2O]+	743.10526	255.3
[M+HCOO]-	805.10620	277.9
[M+CH3COO]-	819.12185	280.5
[M+Na-2H]-	781.08267	295.2
[M]+	760.10745	315.4
[M]-	760.10855	315.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

761.11528

269.4

[M+Na]+

783.09722

284.4

[M-H]-

759.10072

273.7

[M+NH4]+

778.14182

277.1

[M+K]+

799.07116

271.8

[M+H-H2O]+

743.10526

255.3

[M+HCOO]-

805.10620

277.9

[M+CH3COO]-

819.12185

280.5

[M+Na-2H]-

781.08267

295.2

[M]+

760.10745

315.4

[M]-

760.10855

315.4

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

C.i. direct red 34

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe