PubChemLite - 5-(4-{(e)-[2-(dimethylamino)phenyl]diazenyl}-3-heptadecyl-5-oxo-4,5-dihydro-1h-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid (C40H55N5O5S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1N=NC2=CC=CC=C2N(C)C)C3=CC(=C(C=C3)OC4=CC=CC=C4)S(=O)(=O)O

InChI

InChI=1S/C40H55N5O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-35-39(42-41-34-26-22-23-28-36(34)44(2)3)40(46)45(43-35)32-29-30-37(38(31-32)51(47,48)49)50-33-24-19-18-20-25-33/h18-20,22-26,28-31,39H,4-17,21,27H2,1-3H3,(H,47,48,49)

InChIKey

UELJVLFSVKANOQ-UHFFFAOYSA-N

Compound name

5-[4-[[2-(dimethylamino)phenyl]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]+	718.39968	279.2
[M+Na]+	740.38162	287.5
[M+NH4]+	735.42622	280.5
[M+K]+	756.35556	278.8
[M-H]-	716.38512	285.1
[M+Na-2H]-	738.36707	285.0
[M]+	717.39185	282.1
[M]-	717.39295	282.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

718.39968

279.2

[M+Na]+

740.38162

287.5

[M+NH4]+

735.42622

280.5

[M+K]+

756.35556

278.8

[M-H]-

716.38512

285.1

[M+Na-2H]-

738.36707

285.0

[M]+

717.39185

282.1

[M]-

717.39295

282.1

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-(dimethylamino)phenyl]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