CID 508436

Chembl111064

Structural Information

Molecular Formula
C23H27NO3S
SMILES
CCOC(=O)C(C(C)C)N1C(SC(C1=O)C)C2=CC=C(C=C2)C3=CC=CC=C3
InChI
InChI=1S/C23H27NO3S/c1-5-27-23(26)20(15(2)3)24-21(25)16(4)28-22(24)19-13-11-18(12-14-19)17-9-7-6-8-10-17/h6-16,20,22H,5H2,1-4H3
InChIKey
LHUSIXKOKHBCOS-UHFFFAOYSA-N
Compound name
ethyl 3-methyl-2-[5-methyl-4-oxo-2-(4-phenylphenyl)-1,3-thiazolidin-3-yl]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.17117 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.17845 197.0
[M+Na]+ 420.16039 202.1
[M-H]- 396.16389 205.2
[M+NH4]+ 415.20499 208.9
[M+K]+ 436.13433 197.6
[M+H-H2O]+ 380.16843 188.5
[M+HCOO]- 442.16937 209.3
[M+CH3COO]- 456.18502 222.5
[M+Na-2H]- 418.14584 189.9
[M]+ 397.17062 200.1
[M]- 397.17172 200.1
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.