5-{4-[(e)-(2,5-dimethoxyphenyl)diazenyl]-3-heptadecyl-5-oxo-4,5-dihydro-1h-pyrazol-1-yl}-2-phenoxybenzenesulfonic acid (C40H54N4O7S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)OC)OC)C3=CC(=C(C=C3)OC4=CC=CC=C4)S(=O)(=O)O

InChI

InChI=1S/C40H54N4O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-34-39(42-41-35-30-33(49-2)26-28-36(35)50-3)40(45)44(43-34)31-25-27-37(38(29-31)52(46,47)48)51-32-22-19-18-20-23-32/h18-20,22-23,25-30,39H,4-17,21,24H2,1-3H3,(H,46,47,48)

InChIKey

QOVIRWIFXYQBLG-UHFFFAOYSA-N

Compound name

5-[4-[(2,5-dimethoxyphenyl)diazenyl]-3-heptadecyl-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic 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]+	735.378616	280.7
[M+Na]+	757.360558	280.5
[M-H]-	733.364064	289.9
[M+NH4]+	752.405163	276.5
[M+K]+	773.334498	274.7
[M+H-H2O]+	717.368600	266.4
[M+HCOO]-	779.369541	293.9
[M+CH3COO]-	793.385191	289.7
[M+Na-2H]-	755.346006	275.4
[M]+	734.37079142	294.2
[M]-	734.37188858	294.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

735.378616

280.7

[M+Na]+

757.360558

280.5

[M-H]-

733.364064

289.9

[M+NH4]+

752.405163

276.5

[M+K]+

773.334498

274.7

[M+H-H2O]+

717.368600

266.4

[M+HCOO]-

779.369541

293.9

[M+CH3COO]-

793.385191

289.7

[M+Na-2H]-

755.346006

275.4

[M]+

734.37079142

294.2

[M]-

734.37188858

294.2

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

5-{4-[(e)-(2,5-dimethoxyphenyl)diazenyl]-3-heptadecyl-5-oxo-4,5-dihydro-1h-pyrazol-1-yl}-2-phenoxybenzenesulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe