PubChemLite - Nsc 5067 (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=CC=C(C6=CC=CC=C65)N)S(=O)(=O)O)S(=O)(=O)O)N

InChI

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

InChIKey

BEOHKTZPLVXCFG-MQJWSLAISA-N

Compound name

5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[(E)-2-[4-[(4-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.

Nsc 5067

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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