CID 3712109

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

Structural Information

Molecular Formula
C40H54N4O7S
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

compound 2d structure
1
Annotation Hits

0
References

1
Patents

734.37134 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.37862 280.7
[M+Na]+ 757.36056 280.5
[M-H]- 733.36406 289.9
[M+NH4]+ 752.40516 276.5
[M+K]+ 773.33450 274.7
[M+H-H2O]+ 717.36860 266.4
[M+HCOO]- 779.36954 293.9
[M+CH3COO]- 793.38519 289.7
[M+Na-2H]- 755.34601 275.4
[M]+ 734.37079 294.2
[M]- 734.37189 294.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe