PubChemLite - 72207-95-5 (C27H19N5O8S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CC=C2N=NC3=C(C=C4C=CC(=CC4=C3O)N)S(=O)(=O)O)N=NC5=C(C(=C(C=C5)O)C(=O)O)O

InChI

InChI=1S/C27H19N5O8S/c28-14-6-5-13-11-22(41(38,39)40)24(25(34)17(13)12-14)32-30-19-8-7-18(15-3-1-2-4-16(15)19)29-31-20-9-10-21(33)23(26(20)35)27(36)37/h1-12,33-35H,28H2,(H,36,37)(H,38,39,40)

InChIKey

RMYLKBGHVNESAV-UHFFFAOYSA-N

Compound name

3-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-2,6-dihydroxybenzoic 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]+	574.10274	225.8
[M+Na]+	596.08468	231.8
[M-H]-	572.08818	235.6
[M+NH4]+	591.12928	228.5
[M+K]+	612.05862	229.7
[M+H-H2O]+	556.09272	214.5
[M+HCOO]-	618.09366	243.6
[M+CH3COO]-	632.10931	266.5
[M+Na-2H]-	594.07013	234.3
[M]+	573.09491	231.4
[M]-	573.09601	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.10274

225.8

[M+Na]+

596.08468

231.8

[M-H]-

572.08818

235.6

[M+NH4]+

591.12928

228.5

[M+K]+

612.05862

229.7

[M+H-H2O]+

556.09272

214.5

[M+HCOO]-

618.09366

243.6

[M+CH3COO]-

632.10931

266.5

[M+Na-2H]-

594.07013

234.3

[M]+

573.09491

231.4

[M]-

573.09601

231.4

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

72207-95-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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