85480-80-4 (C25H20N4O8S)

Structural Information

Molecular Formula

SMILES

COC(=O)NC1=CC=CC2=C1C(=C(C=C2)O)N=NC3=C(C=CC(=C3)S(=O)(=O)NC4=CC=CC=C4C(=O)O)O

InChI

InChI=1S/C25H20N4O8S/c1-37-25(34)26-18-8-4-5-14-9-11-21(31)23(22(14)18)28-27-19-13-15(10-12-20(19)30)38(35,36)29-17-7-3-2-6-16(17)24(32)33/h2-13,29-31H,1H3,(H,26,34)(H,32,33)

InChIKey

ZOTWLBVZCRTKCL-UHFFFAOYSA-N

Compound name

2-[[4-hydroxy-3-[[2-hydroxy-8-(methoxycarbonylamino)naphthalen-1-yl]diazenyl]phenyl]sulfonylamino]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]+	537.107436	217.6
[M+Na]+	559.089378	221.2
[M-H]-	535.092884	226.3
[M+NH4]+	554.133983	221.0
[M+K]+	575.063318	219.0
[M+H-H2O]+	519.097420	206.8
[M+HCOO]-	581.098361	234.5
[M+CH3COO]-	595.114011	253.6
[M+Na-2H]-	557.074826	223.5
[M]+	536.09961142	222.1
[M]-	536.10070858	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.107436

217.6

[M+Na]+

559.089378

221.2

[M-H]-

535.092884

226.3

[M+NH4]+

554.133983

221.0

[M+K]+

575.063318

219.0

[M+H-H2O]+

519.097420

206.8

[M+HCOO]-

581.098361

234.5

[M+CH3COO]-

595.114011

253.6

[M+Na-2H]-

557.074826

223.5

[M]+

536.09961142

222.1

[M]-

536.10070858

222.1

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

85480-80-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe