PubChemLite - 5437-12-7 (C34H26N6O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)N=NC5=C(C=CC6=CC=CC=C65)N)S(=O)(=O)O)S(=O)(=O)O)N

InChI

InChI=1S/C34H26N6O6S2/c35-29-17-13-21-5-1-3-7-27(21)33(29)39-37-25-15-11-23(31(19-25)47(41,42)43)9-10-24-12-16-26(20-32(24)48(44,45)46)38-40-34-28-8-4-2-6-22(28)14-18-30(34)36/h1-20H,35-36H2,(H,41,42,43)(H,44,45,46)/b10-9+,39-37?,40-38?

InChIKey

ANGMGEOZQHWOBK-MQJWSLAISA-N

Compound name

5-[(2-aminonaphthalen-1-yl)diazenyl]-2-[(E)-2-[4-[(2-aminonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic 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]+	679.14278	251.2
[M+Na]+	701.12472	256.3
[M-H]-	677.12822	263.9
[M+NH4]+	696.16932	250.7
[M+K]+	717.09866	250.5
[M+H-H2O]+	661.13276	238.3
[M+HCOO]-	723.13370	266.5
[M+CH3COO]-	737.14935	285.4
[M+Na-2H]-	699.11017	263.6
[M]+	678.13495	255.5
[M]-	678.13605	255.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

679.14278

251.2

[M+Na]+

701.12472

256.3

[M-H]-

677.12822

263.9

[M+NH4]+

696.16932

250.7

[M+K]+

717.09866

250.5

[M+H-H2O]+

661.13276

238.3

[M+HCOO]-

723.13370

266.5

[M+CH3COO]-

737.14935

285.4

[M+Na-2H]-

699.11017

263.6

[M]+

678.13495

255.5

[M]-

678.13605

255.5

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

5437-12-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe