PubChemLite - 3-[(e)-[6-[[6-[(e)-(3-carboxyphenyl)azo]-5-hydroxy-7-sulfo-2-naphthyl]carbamoylamino]-1-hydroxy-3-sulfo-2-naphthyl]azo]benzoic acid (C35H24N6O13S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C35H24N6O13S2/c42-31-25-9-7-21(13-19(25)15-27(55(49,50)51)29(31)40-38-23-5-1-3-17(11-23)33(44)45)36-35(48)37-22-8-10-26-20(14-22)16-28(56(52,53)54)30(32(26)43)41-39-24-6-2-4-18(12-24)34(46)47/h1-16,42-43H,(H,44,45)(H,46,47)(H2,36,37,48)(H,49,50,51)(H,52,53,54)

InChIKey

QSQBLDLZNGFZDE-UHFFFAOYSA-N

Compound name

3-[[6-[[6-[(3-carboxyphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-1-hydroxy-3-sulfonaphthalen-2-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]+	801.09158	271.5
[M+Na]+	823.07352	282.2
[M-H]-	799.07702	276.2
[M+NH4]+	818.11812	277.9
[M+K]+	839.04746	271.9
[M+H-H2O]+	783.08156	254.8
[M+HCOO]-	845.08250	278.6
[M+CH3COO]-	859.09815	281.3
[M+Na-2H]-	821.05897	299.5
[M]+	800.08375	314.5
[M]-	800.08485	314.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

801.09158

271.5

[M+Na]+

823.07352

282.2

[M-H]-

799.07702

276.2

[M+NH4]+

818.11812

277.9

[M+K]+

839.04746

271.9

[M+H-H2O]+

783.08156

254.8

[M+HCOO]-

845.08250

278.6

[M+CH3COO]-

859.09815

281.3

[M+Na-2H]-

821.05897

299.5

[M]+

800.08375

314.5

[M]-

800.08485

314.5

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

3-[(e)-[6-[[6-[(e)-(3-carboxyphenyl)azo]-5-hydroxy-7-sulfo-2-naphthyl]carbamoylamino]-1-hydroxy-3-sulfo-2-naphthyl]azo]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe