PubChemLite - Dysidenin (C17H23Cl6N3O2S)

Structural Information

Molecular Formula

SMILES

C[C@@H](C[C@@H](C(=O)N[C@@H](C)C1=NC=CS1)N(C)C(=O)C[C@H](C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl

InChI

InChI=1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(14(28)25-11(3)15-24-5-6-29-15)26(4)13(27)8-10(2)17(21,22)23/h5-6,9-12H,7-8H2,1-4H3,(H,25,28)/t9-,10-,11-,12-/m0/s1

InChIKey

BFVRAKVNXYQMID-BJDJZHNGSA-N

Compound name

(2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]pentanamide

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]+	543.97151	212.1
[M+Na]+	565.95345	212.5
[M-H]-	541.95695	209.9
[M+NH4]+	560.99805	218.6
[M+K]+	581.92739	210.3
[M+H-H2O]+	525.96149	208.8
[M+HCOO]-	587.96243	194.5
[M+CH3COO]-	601.97808	242.7
[M+Na-2H]-	563.93890	202.9
[M]+	542.96368	212.5
[M]-	542.96478	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.97151

212.1

[M+Na]+

565.95345

212.5

[M-H]-

541.95695

209.9

[M+NH4]+

560.99805

218.6

[M+K]+

581.92739

210.3

[M+H-H2O]+

525.96149

208.8

[M+HCOO]-

587.96243

194.5

[M+CH3COO]-

601.97808

242.7

[M+Na-2H]-

563.93890

202.9

[M]+

542.96368

212.5

[M]-

542.96478

212.5

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

Dysidenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe