CID 6478640

Chembl2261669

Structural Information

Molecular Formula
C25H20N2O5S
SMILES
C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC3=C2C=CC=C3NC(=O)/C=C/C4=CC(=C(C=C4)O)O
InChI
InChI=1S/C25H20N2O5S/c28-22-14-12-17(16-23(22)29)13-15-25(30)26-21-10-4-9-20-19(21)8-5-11-24(20)33(31,32)27-18-6-2-1-3-7-18/h1-16,27-29H,(H,26,30)/b15-13+
InChIKey
AGRYROVEUZEKND-FYWRMAATSA-N
Compound name
(E)-3-(3,4-dihydroxyphenyl)-N-[5-(phenylsulfamoyl)naphthalen-1-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

460.10928 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.11656 205.4
[M+Na]+ 483.09850 210.6
[M-H]- 459.10200 212.7
[M+NH4]+ 478.14310 212.3
[M+K]+ 499.07244 203.7
[M+H-H2O]+ 443.10654 195.9
[M+HCOO]- 505.10748 219.8
[M+CH3COO]- 519.12313 230.9
[M+Na-2H]- 481.08395 210.0
[M]+ 460.10873 206.0
[M]- 460.10983 206.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.