CID 508434

Chembl320748

Structural Information

Molecular Formula
C24H27NO6S
SMILES
CCOC(=O)CCC(C(=O)OCC)N1C(SCC1=O)C2=CC(=CC=C2)OC3=CC=CC=C3
InChI
InChI=1S/C24H27NO6S/c1-3-29-22(27)14-13-20(24(28)30-4-2)25-21(26)16-32-23(25)17-9-8-12-19(15-17)31-18-10-6-5-7-11-18/h5-12,15,20,23H,3-4,13-14,16H2,1-2H3
InChIKey
AADAFUXSFAXHGZ-UHFFFAOYSA-N
Compound name
diethyl 2-[4-oxo-2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

457.1559 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.16318 210.0
[M+Na]+ 480.14512 213.2
[M-H]- 456.14862 217.6
[M+NH4]+ 475.18972 218.7
[M+K]+ 496.11906 210.1
[M+H-H2O]+ 440.15316 200.7
[M+HCOO]- 502.15410 222.8
[M+CH3COO]- 516.16975 229.0
[M+Na-2H]- 478.13057 204.0
[M]+ 457.15535 216.4
[M]- 457.15645 216.4
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.