CID 58573469

1352066-68-2

Structural Information

Molecular Formula
C28H35Cl2NO5S
SMILES
CC(C)[C@@H](CS(=O)(=O)C(C)C)N1[C@@H]([C@H](C[C@](C1=O)(C)CC(=O)O)C2=CC(=CC=C2)Cl)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C28H35Cl2NO5S/c1-17(2)24(16-37(35,36)18(3)4)31-26(19-9-11-21(29)12-10-19)23(20-7-6-8-22(30)13-20)14-28(5,27(31)34)15-25(32)33/h6-13,17-18,23-24,26H,14-16H2,1-5H3,(H,32,33)/t23-,24-,26-,28-/m1/s1
InChIKey
DRLCSJFKKILATL-YWCVFVGNSA-N
Compound name
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

28
References

1820
Patents

567.1613 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.16858 228.1
[M+Na]+ 590.15052 239.2
[M+NH4]+ 585.19512 233.5
[M+K]+ 606.12446 230.3
[M-H]- 566.15402 229.9
[M+Na-2H]- 588.13597 233.3
[M]+ 567.16075 231.3
[M]- 567.16185 231.3
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

patents stripe