PubChemLite - N,n'-bis-(2-(5-hydroxy-6-(azo-(2-methyl-4-benzoic acid))-7-naphthalenesulfonicacid))urea (C37H28N6O13S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=C(C=C(C=C6)C(=O)O)C)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C37H28N6O13S2/c1-17-11-19(35(46)47)3-9-27(17)40-42-31-29(57(51,52)53)15-21-13-23(5-7-25(21)33(31)44)38-37(50)39-24-6-8-26-22(14-24)16-30(58(54,55)56)32(34(26)45)43-41-28-10-4-20(36(48)49)12-18(28)2/h3-16,44-45H,1-2H3,(H,46,47)(H,48,49)(H2,38,39,50)(H,51,52,53)(H,54,55,56)

InChIKey

AOVSRHFRYAIKRQ-UHFFFAOYSA-N

Compound name

4-[[6-[[6-[(4-carboxy-2-methylphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-3-methylbenzoic 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]+	829.12288	278.3
[M+Na]+	851.10482	289.6
[M-H]-	827.10832	283.6
[M+NH4]+	846.14942	285.0
[M+K]+	867.07876	278.2
[M+H-H2O]+	811.11286	262.2
[M+HCOO]-	873.11380	285.6
[M+CH3COO]-	887.12945	288.1
[M+Na-2H]-	849.09027	307.5
[M]+	828.11505	322.1
[M]-	828.11615	322.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

829.12288

278.3

[M+Na]+

851.10482

289.6

[M-H]-

827.10832

283.6

[M+NH4]+

846.14942

285.0

[M+K]+

867.07876

278.2

[M+H-H2O]+

811.11286

262.2

[M+HCOO]-

873.11380

285.6

[M+CH3COO]-

887.12945

288.1

[M+Na-2H]-

849.09027

307.5

[M]+

828.11505

322.1

[M]-

828.11615

322.1

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

N,n'-bis-(2-(5-hydroxy-6-(azo-(2-methyl-4-benzoic acid))-7-naphthalenesulfonicacid))urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe