94022-43-2 (C31H25N5O7S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C=CC4=CC(=CC(=C43)O)S(=O)(=O)O)N)C)N=NC5=CC(=C(C=C5)O)C(=O)O

InChI

InChI=1S/C31H25N5O7S/c1-16-11-18(4-8-25(16)34-33-21-6-10-27(37)23(14-21)31(39)40)19-5-9-26(17(2)12-19)35-36-30-24(32)7-3-20-13-22(44(41,42)43)15-28(38)29(20)30/h3-15,37-38H,32H2,1-2H3,(H,39,40)(H,41,42,43)

InChIKey

BSRHQNUCTUCPQX-UHFFFAOYSA-N

Compound name

5-[[4-[4-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic 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]+	612.154736	243.2
[M+Na]+	634.136678	248.2
[M-H]-	610.140184	255.9
[M+NH4]+	629.181283	243.9
[M+K]+	650.110618	245.2
[M+H-H2O]+	594.144720	230.4
[M+HCOO]-	656.145661	261.1
[M+CH3COO]-	670.161311	276.7
[M+Na-2H]-	632.122126	246.9
[M]+	611.14691142	247.8
[M]-	611.14800858	247.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.154736

243.2

[M+Na]+

634.136678

248.2

[M-H]-

610.140184

255.9

[M+NH4]+

629.181283

243.9

[M+K]+

650.110618

245.2

[M+H-H2O]+

594.144720

230.4

[M+HCOO]-

656.145661

261.1

[M+CH3COO]-

670.161311

276.7

[M+Na-2H]-

632.122126

246.9

[M]+

611.14691142

247.8

[M]-

611.14800858

247.8

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

94022-43-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe