CID 508433

Chembl323057

Structural Information

Molecular Formula
C26H22N2O3S
SMILES
C1C(=O)N(C(S1)C2=CC=C(C=C2)C3=CC=CC=C3)C(CC4=CC5=CC=CC=C5N4)C(=O)O
InChI
InChI=1S/C26H22N2O3S/c29-24-16-32-25(19-12-10-18(11-13-19)17-6-2-1-3-7-17)28(24)23(26(30)31)15-21-14-20-8-4-5-9-22(20)27-21/h1-14,23,25,27H,15-16H2,(H,30,31)
InChIKey
LONJDBQLSLSMKJ-UHFFFAOYSA-N
Compound name
3-(1H-indol-2-yl)-2-[4-oxo-2-(4-phenylphenyl)-1,3-thiazolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.1351 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.14238 204.8
[M+Na]+ 465.12432 211.5
[M-H]- 441.12782 214.2
[M+NH4]+ 460.16892 214.5
[M+K]+ 481.09826 204.1
[M+H-H2O]+ 425.13236 196.6
[M+HCOO]- 487.13330 216.5
[M+CH3COO]- 501.14895 212.8
[M+Na-2H]- 463.10977 200.0
[M]+ 442.13455 205.4
[M]- 442.13565 205.4
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

No patent data available for this compound.