CID 508435

Chembl111510

Structural Information

Molecular Formula
C18H25NO5S
SMILES
CCOC(=O)C(C(C)C)N1C(SC(C1=O)C)C2=C(C(=CC=C2)OC)O
InChI
InChI=1S/C18H25NO5S/c1-6-24-18(22)14(10(2)3)19-16(21)11(4)25-17(19)12-8-7-9-13(23-5)15(12)20/h7-11,14,17,20H,6H2,1-5H3
InChIKey
OHLFHIOUEVQOOH-UHFFFAOYSA-N
Compound name
ethyl 2-[2-(2-hydroxy-3-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

367.14536 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.15264 185.5
[M+Na]+ 390.13458 191.3
[M-H]- 366.13808 189.7
[M+NH4]+ 385.17918 198.5
[M+K]+ 406.10852 188.8
[M+H-H2O]+ 350.14262 178.9
[M+HCOO]- 412.14356 196.8
[M+CH3COO]- 426.15921 215.1
[M+Na-2H]- 388.12003 178.2
[M]+ 367.14481 190.9
[M]- 367.14591 190.9
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.