CID 68677842

Lanifibranor

Structural Information

Molecular Formula
C19H15ClN2O4S2
SMILES
C1=CC2=C(C=C1S(=O)(=O)N3C4=C(C=C(C=C4)Cl)C=C3CCCC(=O)O)SC=N2
InChI
InChI=1S/C19H15ClN2O4S2/c20-13-4-7-17-12(8-13)9-14(2-1-3-19(23)24)22(17)28(25,26)15-5-6-16-18(10-15)27-11-21-16/h4-11H,1-3H2,(H,23,24)
InChIKey
OQDQIFQRNZIEEJ-UHFFFAOYSA-N
Compound name
4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

18
References

1391
Patents

434.01617 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.023446 200.7
[M+Na]+ 457.005388 214.1
[M-H]- 433.008894 207.6
[M+NH4]+ 452.049993 215.2
[M+K]+ 472.979328 207.0
[M+H-H2O]+ 417.013430 196.6
[M+HCOO]- 479.014371 207.8
[M+CH3COO]- 493.030021 211.3
[M+Na-2H]- 454.990836 201.7
[M]+ 434.01562142 212.8
[M]- 434.01671858 212.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe