CID 6478642

Chembl2261671

Structural Information

Molecular Formula
C27H24N2O5S
SMILES
C1=CC=C(C=C1)CCNS(=O)(=O)C2=CC=CC3=C2C=CC=C3NC(=O)/C=C/C4=CC(=C(C=C4)O)O
InChI
InChI=1S/C27H24N2O5S/c30-24-14-12-20(18-25(24)31)13-15-27(32)29-23-10-4-9-22-21(23)8-5-11-26(22)35(33,34)28-17-16-19-6-2-1-3-7-19/h1-15,18,28,30-31H,16-17H2,(H,29,32)/b15-13+
InChIKey
JTFAVRGMTWZSAO-FYWRMAATSA-N
Compound name
(E)-3-(3,4-dihydroxyphenyl)-N-[5-(2-phenylethylsulfamoyl)naphthalen-1-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

488.1406 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.14788 213.5
[M+Na]+ 511.12982 217.8
[M-H]- 487.13332 220.4
[M+NH4]+ 506.17442 219.2
[M+K]+ 527.10376 210.6
[M+H-H2O]+ 471.13786 203.6
[M+HCOO]- 533.13880 227.2
[M+CH3COO]- 547.15445 236.6
[M+Na-2H]- 509.11527 217.2
[M]+ 488.14005 214.7
[M]- 488.14115 214.7
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.