PubChemLite - 1352066-68-2 (C28H35Cl2NO5S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	568.16858	219.3
[M+Na]+	590.15052	223.7
[M-H]-	566.15402	225.2
[M+NH4]+	585.19512	225.3
[M+K]+	606.12446	218.3
[M+H-H2O]+	550.15856	213.4
[M+HCOO]-	612.15950	215.6
[M+CH3COO]-	626.17515	249.1
[M+Na-2H]-	588.13597	213.4
[M]+	567.16075	225.9
[M]-	567.16185	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.16858

219.3

[M+Na]+

590.15052

223.7

[M-H]-

566.15402

225.2

[M+NH4]+

585.19512

225.3

[M+K]+

606.12446

218.3

[M+H-H2O]+

550.15856

213.4

[M+HCOO]-

612.15950

215.6

[M+CH3COO]-

626.17515

249.1

[M+Na-2H]-

588.13597

213.4

[M]+

567.16075

225.9

[M]-

567.16185

225.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1352066-68-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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