PubChemLite - O-acetyldysidamide (C17H23Cl6NO4)

Structural Information

Molecular Formula

SMILES

C[C@@H](C[C@H]1[C@H](C(C(=O)N1C(=O)C[C@H](C)C(Cl)(Cl)Cl)(C)C)OC(=O)C)C(Cl)(Cl)Cl

InChI

InChI=1S/C17H23Cl6NO4/c1-8(16(18,19)20)6-11-13(28-10(3)25)15(4,5)14(27)24(11)12(26)7-9(2)17(21,22)23/h8-9,11,13H,6-7H2,1-5H3/t8-,9-,11-,13+/m0/s1

InChIKey

KEZKFOGHLRWFHG-LKAMGYQZSA-N

Compound name

[(2S,3S)-4,4-dimethyl-5-oxo-1-[(3S)-4,4,4-trichloro-3-methylbutanoyl]-2-[(2S)-3,3,3-trichloro-2-methylpropyl]pyrrolidin-3-yl] acetate

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]+	515.98308	201.9
[M+Na]+	537.96502	206.8
[M-H]-	513.96852	198.4
[M+NH4]+	533.00962	211.1
[M+K]+	553.93896	203.3
[M+H-H2O]+	497.97306	200.8
[M+HCOO]-	559.97400	186.1
[M+CH3COO]-	573.98965	235.0
[M+Na-2H]-	535.95047	193.9
[M]+	514.97525	201.6
[M]-	514.97635	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.98308

201.9

[M+Na]+

537.96502

206.8

[M-H]-

513.96852

198.4

[M+NH4]+

533.00962

211.1

[M+K]+

553.93896

203.3

[M+H-H2O]+

497.97306

200.8

[M+HCOO]-

559.97400

186.1

[M+CH3COO]-

573.98965

235.0

[M+Na-2H]-

535.95047

193.9

[M]+

514.97525

201.6

[M]-

514.97635

201.6

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

O-acetyldysidamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe