CID 3805695

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

Structural Information

Molecular Formula
C39H52N4O6S
SMILES
CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1N=NC2=CC=C(C=C2)OC)C3=CC(=C(C=C3)OC4=CC=CC=C4)S(=O)(=O)O
InChI
InChI=1S/C39H52N4O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-35-38(41-40-31-24-27-33(48-2)28-25-31)39(44)43(42-35)32-26-29-36(37(30-32)50(45,46)47)49-34-21-18-17-19-22-34/h17-19,21-22,24-30,38H,3-16,20,23H2,1-2H3,(H,45,46,47)
InChIKey
XXEMDMQAUGXMTQ-UHFFFAOYSA-N
Compound name
5-[3-heptadecyl-4-[(4-methoxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

704.3608 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.36808 274.4
[M+Na]+ 727.35002 274.4
[M-H]- 703.35352 283.4
[M+NH4]+ 722.39462 271.3
[M+K]+ 743.32396 267.7
[M+H-H2O]+ 687.35806 260.2
[M+HCOO]- 749.35900 287.9
[M+CH3COO]- 763.37465 283.7
[M+Na-2H]- 725.33547 269.6
[M]+ 704.36025 285.9
[M]- 704.36135 285.9
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