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	278.5
[M+Na]+	740.38162	277.6
[M-H]-	716.38512	288.6
[M+NH4]+	735.42622	275.3
[M+K]+	756.35556	271.3
[M+H-H2O]+	700.38966	263.9
[M+HCOO]-	762.39060	292.9
[M+CH3COO]-	776.40625	292.3
[M+Na-2H]-	738.36707	273.5
[M]+	717.39185	289.6
[M]-	717.39295	289.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

718.39968

278.5

[M+Na]+

740.38162

277.6

[M-H]-

716.38512

288.6

[M+NH4]+

735.42622

275.3

[M+K]+

756.35556

271.3

[M+H-H2O]+

700.38966

263.9

[M+HCOO]-

762.39060

292.9

[M+CH3COO]-

776.40625

292.3

[M+Na-2H]-

738.36707

273.5

[M]+

717.39185

289.6

[M]-

717.39295

289.6

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