PubChemLite - 3-{(e)-[3-heptadecyl-5-oxo-1-(4-phenoxy-3-sulfophenyl)-4,5-dihydro-1h-pyrazol-4-yl]diazenyl}benzoic acid (C39H50N4O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C39H50N4O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-34-37(41-40-31-22-20-21-30(28-31)39(45)46)38(44)43(42-34)32-26-27-35(36(29-32)51(47,48)49)50-33-23-17-16-18-24-33/h16-18,20-24,26-29,37H,2-15,19,25H2,1H3,(H,45,46)(H,47,48,49)

InChIKey

ZSOAMKADYZSGJU-UHFFFAOYSA-N

Compound name

3-[[3-heptadecyl-5-oxo-1-(4-phenoxy-3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]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]+	719.34728	274.0
[M+Na]+	741.32922	272.9
[M-H]-	717.33272	281.9
[M+NH4]+	736.37382	269.4
[M+K]+	757.30316	266.7
[M+H-H2O]+	701.33726	260.5
[M+HCOO]-	763.33820	285.4
[M+CH3COO]-	777.35385	284.1
[M+Na-2H]-	739.31467	268.9
[M]+	718.33945	283.9
[M]-	718.34055	283.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

719.34728

274.0

[M+Na]+

741.32922

272.9

[M-H]-

717.33272

281.9

[M+NH4]+

736.37382

269.4

[M+K]+

757.30316

266.7

[M+H-H2O]+

701.33726

260.5

[M+HCOO]-

763.33820

285.4

[M+CH3COO]-

777.35385

284.1

[M+Na-2H]-

739.31467

268.9

[M]+

718.33945

283.9

[M]-

718.34055

283.9

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

3-{(e)-[3-heptadecyl-5-oxo-1-(4-phenoxy-3-sulfophenyl)-4,5-dihydro-1h-pyrazol-4-yl]diazenyl}benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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