Schembl4952032 (C34H28N6O6S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C=CC4=C3C=CC(=C4)S(=O)(=O)O)N)C)N=NC5=C(C=CC6=C5C=CC(=C6)S(=O)(=O)O)N

InChI

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

InChIKey

GJOBSDXUXPWWLI-UHFFFAOYSA-N

Compound name

6-amino-5-[[4-[4-[(2-amino-6-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-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]+	681.158476	255.2
[M+Na]+	703.140418	261.1
[M-H]-	679.143924	268.4
[M+NH4]+	698.185023	255.0
[M+K]+	719.114358	256.3
[M+H-H2O]+	663.148460	242.2
[M+HCOO]-	725.149401	270.0
[M+CH3COO]-	739.165051	289.2
[M+Na-2H]-	701.125866	266.1
[M]+	680.15065142	261.1
[M]-	680.15174858	261.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.158476

255.2

[M+Na]+

703.140418

261.1

[M-H]-

679.143924

268.4

[M+NH4]+

698.185023

255.0

[M+K]+

719.114358

256.3

[M+H-H2O]+

663.148460

242.2

[M+HCOO]-

725.149401

270.0

[M+CH3COO]-

739.165051

289.2

[M+Na-2H]-

701.125866

266.1

[M]+

680.15065142

261.1

[M]-

680.15174858

261.1

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

Schembl4952032

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe