CID 6478649

Chembl2261640

Structural Information

Molecular Formula
C27H24N2O5S
SMILES
CC1=C(C(=CC=C1)NS(=O)(=O)C2=CC=CC3=C2C=CC=C3NC(=O)/C=C/C4=CC(=C(C=C4)O)O)C
InChI
InChI=1S/C27H24N2O5S/c1-17-6-3-9-22(18(17)2)29-35(33,34)26-11-5-7-20-21(26)8-4-10-23(20)28-27(32)15-13-19-12-14-24(30)25(31)16-19/h3-16,29-31H,1-2H3,(H,28,32)/b15-13+
InChIKey
ZENFQLDHLYRMCF-FYWRMAATSA-N
Compound name
(E)-3-(3,4-dihydroxyphenyl)-N-[5-[(2,3-dimethylphenyl)sulfamoyl]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

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.14788 215.3
[M+Na]+ 511.12982 221.1
[M-H]- 487.13332 222.9
[M+NH4]+ 506.17442 221.5
[M+K]+ 527.10376 214.2
[M+H-H2O]+ 471.13786 205.6
[M+HCOO]- 533.13880 228.8
[M+CH3COO]- 547.15445 239.4
[M+Na-2H]- 509.11527 217.5
[M]+ 488.14005 217.4
[M]- 488.14115 217.4
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.