CID 3761322

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

Structural Information

Molecular Formula
C38H50N4O8S2
SMILES
CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1N=NC2=CC=C(C=C2)S(=O)(=O)O)C3=CC(=C(C=C3)OC4=CC=CC=C4)S(=O)(=O)O
InChI
InChI=1S/C38H50N4O8S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-34-37(40-39-30-23-26-33(27-24-30)51(44,45)46)38(43)42(41-34)31-25-28-35(36(29-31)52(47,48)49)50-32-20-17-16-18-21-32/h16-18,20-21,23-29,37H,2-15,19,22H2,1H3,(H,44,45,46)(H,47,48,49)
InChIKey
ULTXWIVRRSDWDO-UHFFFAOYSA-N
Compound name
5-[3-heptadecyl-5-oxo-4-[(4-sulfophenyl)diazenyl]-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

754.307 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.31428 277.6
[M+Na]+ 777.29622 276.9
[M-H]- 753.29972 284.7
[M+NH4]+ 772.34082 272.0
[M+K]+ 793.27016 270.0
[M+H-H2O]+ 737.30426 265.6
[M+HCOO]- 799.30520 284.4
[M+CH3COO]- 813.32085 285.0
[M+Na-2H]- 775.28167 276.7
[M]+ 754.30645 288.3
[M]- 754.30755 288.3
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