PubChemLite - 5001-72-9 (C32H23N5O8S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=CC=C6)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C32H23N5O8S2/c38-31-25-13-11-23(15-19(25)17-27(46(40,41)42)29(31)36-34-21-7-3-1-4-8-21)33-24-12-14-26-20(16-24)18-28(47(43,44)45)30(32(26)39)37-35-22-9-5-2-6-10-22/h1-18,33,38-39H,(H,40,41,42)(H,43,44,45)

InChIKey

DLYJOQYCGSEKTA-UHFFFAOYSA-N

Compound name

4-hydroxy-7-[(5-hydroxy-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)amino]-3-phenyldiazenylnaphthalene-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]+	670.10608	243.0
[M+Na]+	692.08802	247.4
[M-H]-	668.09152	254.6
[M+NH4]+	687.13262	242.0
[M+K]+	708.06196	243.6
[M+H-H2O]+	652.09606	230.7
[M+HCOO]-	714.09700	256.7
[M+CH3COO]-	728.11265	278.1
[M+Na-2H]-	690.07347	257.8
[M]+	669.09825	249.2
[M]-	669.09935	249.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

670.10608

243.0

[M+Na]+

692.08802

247.4

[M-H]-

668.09152

254.6

[M+NH4]+

687.13262

242.0

[M+K]+

708.06196

243.6

[M+H-H2O]+

652.09606

230.7

[M+HCOO]-

714.09700

256.7

[M+CH3COO]-

728.11265

278.1

[M+Na-2H]-

690.07347

257.8

[M]+

669.09825

249.2

[M]-

669.09935

249.2

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

5001-72-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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