PubChemLite - Red rspc (C34H28N6O6S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O)N)C)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)N

InChI

InChI=1S/C34H28N6O6S2/c1-19-15-21(11-13-27(19)37-39-29-17-31(47(41,42)43)23-7-3-5-9-25(23)33(29)35)22-12-14-28(20(2)16-22)38-40-30-18-32(48(44,45)46)24-8-4-6-10-26(24)34(30)36/h3-18H,35-36H2,1-2H3,(H,41,42,43)(H,44,45,46)

InChIKey

PYPYDHUIORYEHW-UHFFFAOYSA-N

Compound name

4-amino-3-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]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]+	681.15848	255.2
[M+Na]+	703.14042	261.1
[M-H]-	679.14392	268.4
[M+NH4]+	698.18502	255.0
[M+K]+	719.11436	256.3
[M+H-H2O]+	663.14846	242.2
[M+HCOO]-	725.14940	270.0
[M+CH3COO]-	739.16505	289.2
[M+Na-2H]-	701.12587	266.1
[M]+	680.15065	261.1
[M]-	680.15175	261.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.15848

255.2

[M+Na]+

703.14042

261.1

[M-H]-

679.14392

268.4

[M+NH4]+

698.18502

255.0

[M+K]+

719.11436

256.3

[M+H-H2O]+

663.14846

242.2

[M+HCOO]-

725.14940

270.0

[M+CH3COO]-

739.16505

289.2

[M+Na-2H]-

701.12587

266.1

[M]+

680.15065

261.1

[M]-

680.15175

261.1

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

Red rspc

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe