PubChemLite - Dysideaproline b (C20H29Cl4N3O2S)

Structural Information

Molecular Formula

SMILES

CC1CC(N(C1)C(=O)C(CC(C)C(Cl)Cl)N(C)C(=O)CC(C)C(Cl)Cl)C2=NC=CS2

InChI

InChI=1S/C20H29Cl4N3O2S/c1-11-7-14(19-25-5-6-30-19)27(10-11)20(29)15(8-12(2)17(21)22)26(4)16(28)9-13(3)18(23)24/h5-6,11-15,17-18H,7-10H2,1-4H3

InChIKey

HDSPSTLDRVPLIV-UHFFFAOYSA-N

Compound name

4,4-dichloro-N-[5,5-dichloro-4-methyl-1-[4-methyl-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-N,3-dimethylbutanamide

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]+	516.08078	213.1
[M+Na]+	538.06272	215.2
[M-H]-	514.06622	215.8
[M+NH4]+	533.10732	222.5
[M+K]+	554.03666	211.8
[M+H-H2O]+	498.07076	207.8
[M+HCOO]-	560.07170	203.0
[M+CH3COO]-	574.08735	241.2
[M+Na-2H]-	536.04817	199.1
[M]+	515.07295	217.8
[M]-	515.07405	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.08078

213.1

[M+Na]+

538.06272

215.2

[M-H]-

514.06622

215.8

[M+NH4]+

533.10732

222.5

[M+K]+

554.03666

211.8

[M+H-H2O]+

498.07076

207.8

[M+HCOO]-

560.07170

203.0

[M+CH3COO]-

574.08735

241.2

[M+Na-2H]-

536.04817

199.1

[M]+

515.07295

217.8

[M]-

515.07405

217.8

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

Dysideaproline b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe