CID 3057279

Ml 1142

Structural Information

Molecular Formula
C25H28Cl2N2O6S
SMILES
CC1(C(N(CS1)C(=O)C(CNC(=O)C(C)(C)OC2=CC=C(C=C2)Cl)OC3=CC=C(C=C3)Cl)C(=O)O)C
InChI
InChI=1S/C25H28Cl2N2O6S/c1-24(2,35-18-11-7-16(27)8-12-18)23(33)28-13-19(34-17-9-5-15(26)6-10-17)21(30)29-14-36-25(3,4)20(29)22(31)32/h5-12,19-20H,13-14H2,1-4H3,(H,28,33)(H,31,32)
InChIKey
FZMKVDHKQMOTBW-UHFFFAOYSA-N
Compound name
3-[2-(4-chlorophenoxy)-3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]propanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.1045 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.11178 220.3
[M+Na]+ 577.09372 224.1
[M-H]- 553.09722 227.0
[M+NH4]+ 572.13832 228.0
[M+K]+ 593.06766 220.2
[M+H-H2O]+ 537.10176 215.1
[M+HCOO]- 599.10270 220.9
[M+CH3COO]- 613.11835 243.8
[M+Na-2H]- 575.07917 216.4
[M]+ 554.10395 228.5
[M]- 554.10505 228.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.