PubChemLite - C.i. direct violet 32 (C34H27N5O9S2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O)O)OC)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)N

InChI

InChI=1S/C34H27N5O9S2/c1-47-29-15-19(11-13-25(29)36-38-27-17-31(49(41,42)43)21-7-3-5-9-23(21)33(27)35)20-12-14-26(30(16-20)48-2)37-39-28-18-32(50(44,45)46)22-8-4-6-10-24(22)34(28)40/h3-18,40H,35H2,1-2H3,(H,41,42,43)(H,44,45,46)

InChIKey

VPTNFOBUFBZZFO-UHFFFAOYSA-N

Compound name

4-amino-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-1-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]+	714.13228	258.1
[M+Na]+	736.11422	262.3
[M-H]-	712.11772	270.5
[M+NH4]+	731.15882	255.7
[M+K]+	752.08816	260.2
[M+H-H2O]+	696.12226	244.7
[M+HCOO]-	758.12320	271.5
[M+CH3COO]-	772.13885	289.6
[M+Na-2H]-	734.09967	287.7
[M]+	713.12445	267.2
[M]-	713.12555	267.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

714.13228

258.1

[M+Na]+

736.11422

262.3

[M-H]-

712.11772

270.5

[M+NH4]+

731.15882

255.7

[M+K]+

752.08816

260.2

[M+H-H2O]+

696.12226

244.7

[M+HCOO]-

758.12320

271.5

[M+CH3COO]-

772.13885

289.6

[M+Na-2H]-

734.09967

287.7

[M]+

713.12445

267.2

[M]-

713.12555

267.2

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

C.i. direct violet 32

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe