PubChemLite - 4-hydroxy-7-({4-[n-(5-hydroxy-7-sulfo(2-naphthyl))carbamoyl]phenyl}carbonylamino)naphthalene-2-sulfonic acid (C28H20N2O10S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)NC2=CC3=CC(=CC(=C3C=C2)O)S(=O)(=O)O)C(=O)NC4=CC5=CC(=CC(=C5C=C4)O)S(=O)(=O)O

InChI

InChI=1S/C28H20N2O10S2/c31-25-13-21(41(35,36)37)11-17-9-19(5-7-23(17)25)29-27(33)15-1-2-16(4-3-15)28(34)30-20-6-8-24-18(10-20)12-22(14-26(24)32)42(38,39)40/h1-14,31-32H,(H,29,33)(H,30,34)(H,35,36,37)(H,38,39,40)

InChIKey

ZPPVGYSOZLXHKD-UHFFFAOYSA-N

Compound name

4-hydroxy-7-[[4-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]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]+	609.06318	227.8
[M+Na]+	631.04512	231.0
[M-H]-	607.04862	232.3
[M+NH4]+	626.08972	227.5
[M+K]+	647.01906	227.8
[M+H-H2O]+	591.05316	219.0
[M+HCOO]-	653.05410	232.1
[M+CH3COO]-	667.06975	254.0
[M+Na-2H]-	629.03057	237.5
[M]+	608.05535	232.6
[M]-	608.05645	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.06318

227.8

[M+Na]+

631.04512

231.0

[M-H]-

607.04862

232.3

[M+NH4]+

626.08972

227.5

[M+K]+

647.01906

227.8

[M+H-H2O]+

591.05316

219.0

[M+HCOO]-

653.05410

232.1

[M+CH3COO]-

667.06975

254.0

[M+Na-2H]-

629.03057

237.5

[M]+

608.05535

232.6

[M]-

608.05645

232.6

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

4-hydroxy-7-({4-[n-(5-hydroxy-7-sulfo(2-naphthyl))carbamoyl]phenyl}carbonylamino)naphthalene-2-sulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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