CID 3759856

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

Structural Information

Molecular Formula
C40H53N5O6S
SMILES
CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1N=NC2=CC=C(C=C2)NC(=O)C)C3=CC(=C(C=C3)OC4=CC=CC=C4)S(=O)(=O)O
InChI
InChI=1S/C40H53N5O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-36-39(43-42-33-26-24-32(25-27-33)41-31(2)46)40(47)45(44-36)34-28-29-37(38(30-34)52(48,49)50)51-35-21-18-17-19-22-35/h17-19,21-22,24-30,39H,3-16,20,23H2,1-2H3,(H,41,46)(H,48,49,50)
InChIKey
LLOCQSSHYTUGSW-UHFFFAOYSA-N
Compound name
5-[4-[(4-acetamidophenyl)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

731.37164 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.37892 278.5
[M+Na]+ 754.36086 276.9
[M-H]- 730.36436 287.4
[M+NH4]+ 749.40546 273.9
[M+K]+ 770.33480 270.5
[M+H-H2O]+ 714.36890 264.4
[M+HCOO]- 776.36984 291.8
[M+CH3COO]- 790.38549 291.3
[M+Na-2H]- 752.34631 274.0
[M]+ 731.37109 288.4
[M]- 731.37219 288.4
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