CID 6478646

Chembl2261637

Structural Information

Molecular Formula
C26H22N2O5S
SMILES
CC1=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/C26H22N2O5S/c1-17-8-12-19(13-9-17)28-34(32,33)25-7-3-4-20-21(25)5-2-6-22(20)27-26(31)15-11-18-10-14-23(29)24(30)16-18/h2-16,28-30H,1H3,(H,27,31)/b15-11+
InChIKey
ZYWLBPMBTNPKCP-RVDMUPIBSA-N
Compound name
(E)-3-(3,4-dihydroxyphenyl)-N-[5-[(4-methylphenyl)sulfamoyl]naphthalen-1-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

474.12494 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.13222 210.4
[M+Na]+ 497.11416 215.9
[M-H]- 473.11766 217.9
[M+NH4]+ 492.15876 217.0
[M+K]+ 513.08810 209.0
[M+H-H2O]+ 457.12220 200.8
[M+HCOO]- 519.12314 224.3
[M+CH3COO]- 533.13879 235.1
[M+Na-2H]- 495.09961 213.8
[M]+ 474.12439 211.8
[M]- 474.12549 211.8
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.