PubChemLite - N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-n-(3,4-dihydroxyphenyl)-3,4-dihydroxybenzene-1-sulfonamide (C25H21NO10S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CN(C2=CC(=C(C=C2)O)O)S(=O)(=O)C3=CC(=C(C=C3)O)O)S(=O)(=O)C4=CC(=C(C=C4)O)O

InChI

InChI=1S/C25H21NO10S2/c27-20-8-3-16(11-23(20)30)26(38(35,36)19-7-10-22(29)25(32)13-19)14-15-1-4-17(5-2-15)37(33,34)18-6-9-21(28)24(31)12-18/h1-13,27-32H,14H2

InChIKey

IMBHNAVYXWHQLJ-UHFFFAOYSA-N

Compound name

N-(3,4-dihydroxyphenyl)-N-[[4-(3,4-dihydroxyphenyl)sulfonylphenyl]methyl]-3,4-dihydroxybenzenesulfonamide

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]+	560.06795	219.9
[M+Na]+	582.04989	223.2
[M-H]-	558.05339	225.1
[M+NH4]+	577.09449	219.5
[M+K]+	598.02383	218.8
[M+H-H2O]+	542.05793	210.5
[M+HCOO]-	604.05887	224.2
[M+CH3COO]-	618.07452	240.1
[M+Na-2H]-	580.03534	223.8
[M]+	559.06012	222.7
[M]-	559.06122	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.06795

219.9

[M+Na]+

582.04989

223.2

[M-H]-

558.05339

225.1

[M+NH4]+

577.09449

219.5

[M+K]+

598.02383

218.8

[M+H-H2O]+

542.05793

210.5

[M+HCOO]-

604.05887

224.2

[M+CH3COO]-

618.07452

240.1

[M+Na-2H]-

580.03534

223.8

[M]+

559.06012

222.7

[M]-

559.06122

222.7

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

N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-n-(3,4-dihydroxyphenyl)-3,4-dihydroxybenzene-1-sulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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