CID 6478641

Chembl2261670

Structural Information

Molecular Formula
C26H22N2O5S
SMILES
C1=CC=C(C=C1)CNS(=O)(=O)C2=CC=CC3=C2C=CC=C3NC(=O)/C=C/C4=CC(=C(C=C4)O)O
InChI
InChI=1S/C26H22N2O5S/c29-23-14-12-18(16-24(23)30)13-15-26(31)28-22-10-4-9-21-20(22)8-5-11-25(21)34(32,33)27-17-19-6-2-1-3-7-19/h1-16,27,29-30H,17H2,(H,28,31)/b15-13+
InChIKey
NYAPVDZTQAHCSG-FYWRMAATSA-N
Compound name
(E)-N-[5-(benzylsulfamoyl)naphthalen-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

474.12494 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.13222 209.4
[M+Na]+ 497.11416 214.2
[M-H]- 473.11766 216.6
[M+NH4]+ 492.15876 215.8
[M+K]+ 513.08810 207.2
[M+H-H2O]+ 457.12220 199.7
[M+HCOO]- 519.12314 223.5
[M+CH3COO]- 533.13879 233.7
[M+Na-2H]- 495.09961 213.6
[M]+ 474.12439 210.4
[M]- 474.12549 210.4
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

No patent data available for this compound.