PubChemLite - Disodium 3-[[4'-[[6-amino-1-hydroxy-3-sulphonato-2-naphthyl]azo]-3,3'-dimethoxy[1,1'-biphenyl]-4-yl]azo]-4-hydroxynaphthalene-1-sulphonate (C40H31N5O10S2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C=C4C=C(C=CC4=C3O)NC5=CC=CC=C5)S(=O)(=O)O)OC)N=NC6=C(C7=CC=CC=C7C(=C6)S(=O)(=O)O)O

InChI

InChI=1S/C40H31N5O10S2/c1-54-34-19-23(12-16-31(34)42-44-33-22-36(56(48,49)50)29-10-6-7-11-30(29)39(33)46)24-13-17-32(35(20-24)55-2)43-45-38-37(57(51,52)53)21-25-18-27(14-15-28(25)40(38)47)41-26-8-4-3-5-9-26/h3-22,41,46-47H,1-2H3,(H,48,49,50)(H,51,52,53)

InChIKey

VPFDPYBFDKKPJF-UHFFFAOYSA-N

Compound name

7-anilino-4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]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]+	806.15853	278.5
[M+Na]+	828.14047	293.1
[M-H]-	804.14397	282.7
[M+NH4]+	823.18507	285.7
[M+K]+	844.11441	279.5
[M+H-H2O]+	788.14851	262.2
[M+HCOO]-	850.14945	286.4
[M+CH3COO]-	864.16510	288.9
[M+Na-2H]-	826.12592	303.3
[M]+	805.15070	322.3
[M]-	805.15180	322.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

806.15853

278.5

[M+Na]+

828.14047

293.1

[M-H]-

804.14397

282.7

[M+NH4]+

823.18507

285.7

[M+K]+

844.11441

279.5

[M+H-H2O]+

788.14851

262.2

[M+HCOO]-

850.14945

286.4

[M+CH3COO]-

864.16510

288.9

[M+Na-2H]-

826.12592

303.3

[M]+

805.15070

322.3

[M]-

805.15180

322.3

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

Disodium 3-[[4'-[[6-amino-1-hydroxy-3-sulphonato-2-naphthyl]azo]-3,3'-dimethoxy[1,1'-biphenyl]-4-yl]azo]-4-hydroxynaphthalene-1-sulphonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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