CID 3086668

Susalimod

Structural Information

Molecular Formula
C21H16N2O5S
SMILES
CC1=C(N=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)C#CC3=CC(=C(C=C3)O)C(=O)O
InChI
InChI=1S/C21H16N2O5S/c1-14-3-2-12-22-20(14)23-29(27,28)17-9-6-15(7-10-17)4-5-16-8-11-19(24)18(13-16)21(25)26/h2-3,6-13,24H,1H3,(H,22,23)(H,25,26)
InChIKey
WJLQPSZXCOYTHS-UHFFFAOYSA-N
Compound name
2-hydroxy-5-[2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

156
Patents

408.078 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.08528 208.5
[M+Na]+ 431.06722 217.7
[M-H]- 407.07072 211.9
[M+NH4]+ 426.11182 214.7
[M+K]+ 447.04116 210.0
[M+H-H2O]+ 391.07526 193.5
[M+HCOO]- 453.07620 216.6
[M+CH3COO]- 467.09185 221.6
[M+Na-2H]- 429.05267 207.6
[M]+ 408.07745 203.8
[M]- 408.07855 203.8
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.