PubChemLite - Dysamide o (C14H18Cl6N2O3)

Structural Information

Molecular Formula

SMILES

C[C@@H](/C=C/1\C(=O)N([C@H](C(=O)N1C)C[C@H](CO)C(Cl)(Cl)Cl)C)C(Cl)(Cl)Cl

InChI

InChI=1S/C14H18Cl6N2O3/c1-7(13(15,16)17)4-9-11(24)22(3)10(12(25)21(9)2)5-8(6-23)14(18,19)20/h4,7-8,10,23H,5-6H2,1-3H3/b9-4+/t7-,8+,10-/m0/s1

InChIKey

GDHLAVHINSNNNB-JECZYSCISA-N

Compound name

(3S,6E)-1,4-dimethyl-3-[(2R)-3,3,3-trichloro-2-(hydroxymethyl)propyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione

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]+	472.95213	195.3
[M+Na]+	494.93407	200.1
[M-H]-	470.93757	188.8
[M+NH4]+	489.97867	201.2
[M+K]+	510.90801	196.2
[M+H-H2O]+	454.94211	191.9
[M+HCOO]-	516.94305	176.8
[M+CH3COO]-	530.95870	227.8
[M+Na-2H]-	492.91952	188.1
[M]+	471.94430	190.8
[M]-	471.94540	190.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.95213

195.3

[M+Na]+

494.93407

200.1

[M-H]-

470.93757

188.8

[M+NH4]+

489.97867

201.2

[M+K]+

510.90801

196.2

[M+H-H2O]+

454.94211

191.9

[M+HCOO]-

516.94305

176.8

[M+CH3COO]-

530.95870

227.8

[M+Na-2H]-

492.91952

188.1

[M]+

471.94430

190.8

[M]-

471.94540

190.8

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

Dysamide o

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe