CID 155802129

[(2s,3r)-7,7-dichloro-1-[(1s)-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl] 2-[(1s)-1,2-dihydroxyethyl]-1,3-thiazole-4-carboxylate

Structural Information

Molecular Formula
C24H32Cl2N2O8S2
SMILES
C[C@@H]([C@@H](CCCC(C)(Cl)Cl)OC(=O)C1=CSC(=N1)[C@H](CO)O)C(=O)O[C@H](C2=NC(=CS2)C(=O)OC)C(C)C
InChI
InChI=1S/C24H32Cl2N2O8S2/c1-12(2)18(20-28-14(10-38-20)22(32)34-5)36-21(31)13(3)17(7-6-8-24(4,25)26)35-23(33)15-11-37-19(27-15)16(30)9-29/h10-13,16-18,29-30H,6-9H2,1-5H3/t13-,16-,17+,18-/m0/s1
InChIKey
JHKFWJUVTLNOJZ-RUGDWHBFSA-N
Compound name
[(2S,3R)-7,7-dichloro-1-[(1S)-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl] 2-[(1S)-1,2-dihydroxyethyl]-1,3-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.0977 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.10498 226.5
[M+Na]+ 633.08692 227.6
[M-H]- 609.09042 228.9
[M+NH4]+ 628.13152 230.6
[M+K]+ 649.06086 225.9
[M+H-H2O]+ 593.09496 223.1
[M+HCOO]- 655.09590 219.5
[M+CH3COO]- 669.11155 246.1
[M+Na-2H]- 631.07237 217.8
[M]+ 610.09715 240.6
[M]- 610.09825 240.6
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.