PubChemLite - 1,5-naphthalenedisulfonic acid, 3-((4-((1-hydroxy-6-(phenylamino)-3-sulfo-2-naphthalenyl)azo)-5-methoxy-2-methylphenyl)azo)-, trisodium salt (C34H27N5O11S3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1N=NC2=CC3=C(C=CC=C3S(=O)(=O)O)C(=C2)S(=O)(=O)O)OC)N=NC4=C(C=C5C=C(C=CC5=C4O)NC6=CC=CC=C6)S(=O)(=O)O

InChI

InChI=1S/C34H27N5O11S3/c1-19-13-28(38-39-33-32(53(47,48)49)15-20-14-22(11-12-24(20)34(33)40)35-21-7-4-3-5-8-21)29(50-2)18-27(19)37-36-23-16-26-25(31(17-23)52(44,45)46)9-6-10-30(26)51(41,42)43/h3-18,35,40H,1-2H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)

InChIKey

MVHCRZFTWQKEEH-UHFFFAOYSA-N

Compound name

3-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic 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]+	778.09418	268.6
[M+Na]+	800.07612	283.2
[M-H]-	776.07962	272.7
[M+NH4]+	795.12072	275.8
[M+K]+	816.05006	269.4
[M+H-H2O]+	760.08416	254.3
[M+HCOO]-	822.08510	276.7
[M+CH3COO]-	836.10075	279.4
[M+Na-2H]-	798.06157	292.0
[M]+	777.08635	311.0
[M]-	777.08745	311.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

778.09418

268.6

[M+Na]+

800.07612

283.2

[M-H]-

776.07962

272.7

[M+NH4]+

795.12072

275.8

[M+K]+

816.05006

269.4

[M+H-H2O]+

760.08416

254.3

[M+HCOO]-

822.08510

276.7

[M+CH3COO]-

836.10075

279.4

[M+Na-2H]-

798.06157

292.0

[M]+

777.08635

311.0

[M]-

777.08745

311.0

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

1,5-naphthalenedisulfonic acid, 3-((4-((1-hydroxy-6-(phenylamino)-3-sulfo-2-naphthalenyl)azo)-5-methoxy-2-methylphenyl)azo)-, trisodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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