PubChemLite - 2,6-dihydroxy-3-((4-((1-hydroxy-5-sulfo-2-naphthyl)diazenyl)-1-naphthyl)diazenyl)benzoic acid (C27H18N4O8S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CC=C2N=NC3=C(C(=C(C=C3)O)C(=O)O)O)N=NC4=C(C5=C(C=C4)C(=CC=C5)S(=O)(=O)O)O

InChI

InChI=1S/C27H18N4O8S/c32-22-13-12-21(26(34)24(22)27(35)36)31-29-19-11-10-18(14-4-1-2-5-15(14)19)28-30-20-9-8-16-17(25(20)33)6-3-7-23(16)40(37,38)39/h1-13,32-34H,(H,35,36)(H,37,38,39)

InChIKey

ZDJYHTYMDDHACP-UHFFFAOYSA-N

Compound name

2,6-dihydroxy-3-[[4-[(1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzoic 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]+	559.09181	222.8
[M+Na]+	581.07375	229.1
[M-H]-	557.07725	233.0
[M+NH4]+	576.11835	226.5
[M+K]+	597.04769	226.5
[M+H-H2O]+	541.08179	211.5
[M+HCOO]-	603.08273	240.5
[M+CH3COO]-	617.09838	259.6
[M+Na-2H]-	579.05920	231.8
[M]+	558.08398	229.5
[M]-	558.08508	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.09181

222.8

[M+Na]+

581.07375

229.1

[M-H]-

557.07725

233.0

[M+NH4]+

576.11835

226.5

[M+K]+

597.04769

226.5

[M+H-H2O]+

541.08179

211.5

[M+HCOO]-

603.08273

240.5

[M+CH3COO]-

617.09838

259.6

[M+Na-2H]-

579.05920

231.8

[M]+

558.08398

229.5

[M]-

558.08508

229.5

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

2,6-dihydroxy-3-((4-((1-hydroxy-5-sulfo-2-naphthyl)diazenyl)-1-naphthyl)diazenyl)benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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