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 283.5
[M+Na]+ 757.36056 292.3
[M+NH4]+ 752.40516 284.0
[M+K]+ 773.33450 283.9
[M-H]- 733.36406 288.1
[M+Na-2H]- 755.34601 288.1
[M]+ 734.37079 286.2
[M]- 734.37189 286.2
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